# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2022

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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#######################################################################

data_kds103
_database_code_depnum_ccdc_archive 'CCDC 2141231'
loop_
_audit_author_name
_audit_author_address
'Taisiya Sukhikh'
;NIIC SB RAS
Russia
;
_audit_update_record             
;
2022-01-11 deposited with the CCDC.	2022-05-24 downloaded from the CCDC.
;
_audit_creation_date             2020-08-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C54 H78 Cl Eu N4 O'
_chemical_formula_sum            'C54 H78 Cl Eu N4 O'
_chemical_formula_weight         986.61
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Eu Eu -0.1578 3.6682 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.367(5)
_cell_length_b                   14.758(5)
_cell_length_c                   16.373(6)
_cell_angle_alpha                84.017(11)
_cell_angle_beta                 78.118(12)
_cell_angle_gamma                80.397(11)
_cell_volume                     2643.2(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2454
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      21.47
_cell_measurement_theta_min      2.67
_shelx_estimated_absorpt_T_max   0.905
_shelx_estimated_absorpt_T_min   0.725
_exptl_absorpt_coefficient_mu    1.276
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.5172
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2012/1 (Bruker,2012) was used for absorption correction. wR2(int) was 0.2118 before and 0.0588 after correction. The Ratio of minimum to maximum transmission is 0.6939. The λ/2 correction factor is 0.0015.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            pink
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.240
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1036
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1694
_diffrn_reflns_av_unetI/netI     0.2763
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            22217
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        24.404
_diffrn_reflns_theta_max         24.403
_diffrn_reflns_theta_min         1.851
_diffrn_ambient_temperature      298(2)
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 8.33
_diffrn_detector_type            'Bruker APEXII CCD area detector'
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_diffrn_special_details          ?
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_number         .
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4091
_reflns_number_total             8545
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.490
_refine_diff_density_min         -2.026
_refine_diff_density_rms         0.122
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.944
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     566
_refine_ls_number_reflns         8545
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1985
_refine_ls_R_factor_gt           0.0677
_refine_ls_restrained_S_all      0.944
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0271P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0852
_refine_ls_wR_factor_ref         0.1113
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C117(H117), C120(H120), C129(H129), C132(H132), C217(H217), C220(H220),
 C229(H229), C232(H232)
2.b Secondary CH2 refined with riding coordinates:
 C31(H31A,H31B), C32(H32A,H32B), C33(H33A,H33B), C34(H34A,H34B)
2.c Aromatic/amide H refined with riding coordinates:
 C11(H11), C21(H21), C113(H113), C114(H114), C115(H115), C125(H125),
 C126(H126), C127(H127), C213(H213), C214(H214), C215(H215), C225(H225),
 C226(H226), C227(H227)
2.d Idealised Me refined as rotating group:
 C118(H11D,H11E,H11F), C119(H11A,H11B,H11C), C121(H12A,H12B,H12C), C122(H12D,
 H12E,H12F), C130(H13D,H13E,H13F), C131(H13A,H13B,H13C), C133(H13J,H13K,H13L),
 C134(H13G,H13H,H13I), C218(H21D,H21E,H21F), C219(H21A,H21B,H21C), C221(H22A,
 H22B,H22C), C222(H22D,H22E,H22F), C230(H23A,H23B,H23C), C231(H23J,H23K,H23L),
 C233(H23D,H23E,H23F), C234(H23G,H23H,H23I)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Eu1 Eu 0.21987(5) 0.71186(3) 0.28531(3) 0.03686(16) Uani 1 1 d . . . . .
Cl1 Cl 0.0154(2) 0.65852(15) 0.29442(15) 0.0701(8) Uani 1 1 d . . . . .
O31 O 0.2436(6) 0.5921(3) 0.3976(3) 0.0571(17) Uani 1 1 d . . . . .
N11 N 0.4101(6) 0.6289(4) 0.2206(4) 0.0435(19) Uani 1 1 d . . . . .
N12 N 0.2850(6) 0.7011(4) 0.1342(4) 0.0393(18) Uani 1 1 d . . . . .
N21 N 0.1942(6) 0.8059(4) 0.4033(4) 0.0370(18) Uani 1 1 d . . . . .
N22 N 0.1936(6) 0.8780(4) 0.2735(4) 0.0377(18) Uani 1 1 d . . . . .
C11 C 0.3835(8) 0.6463(5) 0.1454(5) 0.041(2) Uani 1 1 d . . . . .
H11 H 0.435578 0.619293 0.099927 0.050 Uiso 1 1 calc R . . . .
C21 C 0.1699(7) 0.8826(5) 0.3558(5) 0.041(2) Uani 1 1 d . . . . .
H21 H 0.137218 0.938044 0.379580 0.049 Uiso 1 1 calc R . . . .
C31 C 0.1470(9) 0.5535(7) 0.4538(6) 0.090(4) Uani 1 1 d . . . . .
H31A H 0.125401 0.502704 0.429767 0.108 Uiso 1 1 calc R . . . .
H31B H 0.075545 0.599832 0.465465 0.108 Uiso 1 1 calc R . . . .
C32 C 0.1936(13) 0.5211(10) 0.5311(7) 0.150(6) Uani 1 1 d . . . . .
H32A H 0.161545 0.564808 0.573406 0.180 Uiso 1 1 calc R . . . .
H32B H 0.168687 0.462059 0.552638 0.180 Uiso 1 1 calc R . . . .
C33 C 0.3204(11) 0.5125(9) 0.5117(6) 0.114(5) Uani 1 1 d . . . . .
H33A H 0.355662 0.448674 0.503965 0.137 Uiso 1 1 calc R . . . .
H33B H 0.351059 0.533232 0.556461 0.137 Uiso 1 1 calc R . . . .
C34 C 0.3515(9) 0.5699(6) 0.4340(6) 0.072(3) Uani 1 1 d . . . . .
H34A H 0.377130 0.625874 0.445814 0.087 Uiso 1 1 calc R . . . .
H34B H 0.417252 0.536831 0.395668 0.087 Uiso 1 1 calc R . . . .
C111 C 0.5161(9) 0.5652(6) 0.2311(5) 0.044(2) Uani 1 1 d . . . . .
C112 C 0.6136(9) 0.5999(6) 0.2482(5) 0.052(3) Uani 1 1 d . . . . .
C113 C 0.7153(9) 0.5377(7) 0.2607(6) 0.068(3) Uani 1 1 d . . . . .
H113 H 0.781960 0.559909 0.271768 0.082 Uiso 1 1 calc R . . . .
C114 C 0.7209(11) 0.4444(7) 0.2573(6) 0.076(3) Uani 1 1 d . . . . .
H114 H 0.789680 0.404071 0.266644 0.092 Uiso 1 1 calc R . . . .
C115 C 0.6243(11) 0.4122(6) 0.2402(6) 0.074(3) Uani 1 1 d . . . . .
H115 H 0.627985 0.349155 0.237369 0.089 Uiso 1 1 calc R . . . .
C116 C 0.5188(10) 0.4715(6) 0.2266(5) 0.058(3) Uani 1 1 d . . . . .
C117 C 0.6133(9) 0.7022(6) 0.2500(6) 0.064(3) Uani 1 1 d . . . . .
H117 H 0.530185 0.733606 0.250180 0.077 Uiso 1 1 calc R . . . .
C118 C 0.6958(10) 0.7373(7) 0.1705(6) 0.111(4) Uani 1 1 d . . . . .
H11D H 0.778084 0.708228 0.169650 0.166 Uiso 1 1 calc GR . . . .
H11E H 0.691615 0.802859 0.170227 0.166 Uiso 1 1 calc GR . . . .
H11F H 0.669191 0.722842 0.122099 0.166 Uiso 1 1 calc GR . . . .
C119 C 0.6529(10) 0.7264(6) 0.3260(7) 0.097(4) Uani 1 1 d . . . . .
H11A H 0.597341 0.708741 0.375401 0.145 Uiso 1 1 calc GR . . . .
H11B H 0.653715 0.791605 0.323053 0.145 Uiso 1 1 calc GR . . . .
H11C H 0.733093 0.694291 0.328191 0.145 Uiso 1 1 calc GR . . . .
C120 C 0.4169(10) 0.4311(6) 0.2064(7) 0.070(3) Uani 1 1 d . . . . .
H120 H 0.358976 0.482785 0.189032 0.084 Uiso 1 1 calc R . . . .
C121 C 0.4573(12) 0.3696(8) 0.1338(9) 0.156(6) Uani 1 1 d . . . . .
H12A H 0.487052 0.405643 0.083832 0.234 Uiso 1 1 calc GR . . . .
H12B H 0.389629 0.342712 0.125773 0.234 Uiso 1 1 calc GR . . . .
H12C H 0.520875 0.321622 0.145910 0.234 Uiso 1 1 calc GR . . . .
C122 C 0.3493(12) 0.3799(8) 0.2785(7) 0.141(6) Uani 1 1 d . . . . .
H12D H 0.399891 0.324120 0.292816 0.212 Uiso 1 1 calc GR . . . .
H12E H 0.277452 0.365172 0.263941 0.212 Uiso 1 1 calc GR . . . .
H12F H 0.326704 0.417306 0.325463 0.212 Uiso 1 1 calc GR . . . .
C123 C 0.2589(8) 0.7191(6) 0.0522(5) 0.049(2) Uani 1 1 d . . . . .
C124 C 0.1940(9) 0.6621(7) 0.0217(6) 0.066(3) Uani 1 1 d . . . . .
C125 C 0.1658(10) 0.6848(9) -0.0573(8) 0.093(4) Uani 1 1 d . . . . .
H125 H 0.123847 0.646414 -0.078305 0.112 Uiso 1 1 calc R . . . .
C126 C 0.1974(12) 0.7604(10) -0.1044(7) 0.094(5) Uani 1 1 d . . . . .
H126 H 0.174506 0.775030 -0.156077 0.113 Uiso 1 1 calc R . . . .
C127 C 0.2638(12) 0.8162(7) -0.0757(7) 0.085(4) Uani 1 1 d . . . . .
H127 H 0.288277 0.867067 -0.109437 0.102 Uiso 1 1 calc R . . . .
C128 C 0.2949(9) 0.7975(6) 0.0035(6) 0.059(3) Uani 1 1 d . . . . .
C129 C 0.1574(12) 0.5748(8) 0.0708(7) 0.090(4) Uani 1 1 d . . . . .
H129 H 0.184017 0.570347 0.124478 0.108 Uiso 1 1 calc R . . . .
C130 C 0.0193(13) 0.5775(9) 0.0890(8) 0.153(6) Uani 1 1 d . . . . .
H13D H -0.018600 0.629267 0.120809 0.229 Uiso 1 1 calc GR . . . .
H13E H -0.000818 0.521666 0.120321 0.229 Uiso 1 1 calc GR . . . .
H13F H -0.009316 0.583302 0.037153 0.229 Uiso 1 1 calc GR . . . .
C131 C 0.2209(11) 0.4905(7) 0.0248(8) 0.131(5) Uani 1 1 d . . . . .
H13A H 0.199465 0.494851 -0.029329 0.196 Uiso 1 1 calc GR . . . .
H13B H 0.196079 0.436080 0.056367 0.196 Uiso 1 1 calc GR . . . .
H13C H 0.307329 0.487419 0.018391 0.196 Uiso 1 1 calc GR . . . .
C132 C 0.3675(11) 0.8572(6) 0.0333(6) 0.070(3) Uani 1 1 d . . . . .
H132 H 0.348565 0.851684 0.094577 0.084 Uiso 1 1 calc R . . . .
C133 C 0.5022(10) 0.8240(6) 0.0065(6) 0.084(3) Uani 1 1 d . . . . .
H13J H 0.522856 0.825435 -0.053477 0.126 Uiso 1 1 calc GR . . . .
H13K H 0.521274 0.762101 0.029671 0.126 Uiso 1 1 calc GR . . . .
H13L H 0.547772 0.863461 0.026261 0.126 Uiso 1 1 calc GR . . . .
C134 C 0.3383(10) 0.9591(6) 0.0053(6) 0.105(4) Uani 1 1 d . . . . .
H13G H 0.365373 0.967902 -0.054159 0.157 Uiso 1 1 calc GR . . . .
H13H H 0.379114 0.994835 0.033163 0.157 Uiso 1 1 calc GR . . . .
H13I H 0.252149 0.978501 0.019156 0.157 Uiso 1 1 calc GR . . . .
C211 C 0.1594(10) 0.8100(5) 0.4923(5) 0.044(2) Uani 1 1 d . . . . .
C212 C 0.0366(10) 0.8133(6) 0.5300(6) 0.057(3) Uani 1 1 d . . . . .
C213 C 0.0047(10) 0.8193(6) 0.6157(6) 0.078(3) Uani 1 1 d . . . . .
H213 H -0.076738 0.823081 0.641540 0.093 Uiso 1 1 calc R . . . .
C214 C 0.0898(13) 0.8197(7) 0.6630(7) 0.092(4) Uani 1 1 d . . . . .
H214 H 0.067054 0.823808 0.720592 0.111 Uiso 1 1 calc R . . . .
C215 C 0.2105(12) 0.8141(7) 0.6245(8) 0.083(4) Uani 1 1 d . . . . .
H215 H 0.269190 0.813022 0.656789 0.099 Uiso 1 1 calc R . . . .
C216 C 0.2452(10) 0.8100(6) 0.5405(6) 0.055(3) Uani 1 1 d . . . . .
C217 C -0.0631(9) 0.8158(6) 0.4801(6) 0.062(3) Uani 1 1 d . . . . .
H217 H -0.024827 0.802832 0.422380 0.074 Uiso 1 1 calc R . . . .
C218 C -0.1454(9) 0.7428(6) 0.5160(7) 0.099(4) Uani 1 1 d . . . . .
H21D H -0.096341 0.683586 0.520629 0.148 Uiso 1 1 calc GR . . . .
H21E H -0.200918 0.740871 0.479478 0.148 Uiso 1 1 calc GR . . . .
H21F H -0.190403 0.758315 0.570351 0.148 Uiso 1 1 calc GR . . . .
C219 C -0.1420(9) 0.9111(6) 0.4789(6) 0.093(4) Uani 1 1 d . . . . .
H21A H -0.178382 0.925687 0.535170 0.139 Uiso 1 1 calc GR . . . .
H21B H -0.204692 0.910404 0.447698 0.139 Uiso 1 1 calc GR . . . .
H21C H -0.092233 0.956693 0.452983 0.139 Uiso 1 1 calc GR . . . .
C220 C 0.3795(10) 0.8072(6) 0.5004(6) 0.058(3) Uani 1 1 d . . . . .
H220 H 0.392720 0.783757 0.444826 0.070 Uiso 1 1 calc R . . . .
C221 C 0.4131(9) 0.9037(6) 0.4899(6) 0.085(4) Uani 1 1 d . . . . .
H22A H 0.360118 0.943658 0.458492 0.128 Uiso 1 1 calc GR . . . .
H22B H 0.495751 0.902034 0.460647 0.128 Uiso 1 1 calc GR . . . .
H22C H 0.404781 0.926360 0.543994 0.128 Uiso 1 1 calc GR . . . .
C222 C 0.4634(9) 0.7443(6) 0.5518(6) 0.081(3) Uani 1 1 d . . . . .
H22D H 0.458353 0.770204 0.604032 0.122 Uiso 1 1 calc GR . . . .
H22E H 0.545615 0.739073 0.521213 0.122 Uiso 1 1 calc GR . . . .
H22F H 0.438675 0.684430 0.562280 0.122 Uiso 1 1 calc GR . . . .
C223 C 0.1714(9) 0.9645(5) 0.2251(5) 0.044(2) Uani 1 1 d . . . . .
C224 C 0.0782(9) 0.9787(6) 0.1806(5) 0.055(3) Uani 1 1 d . . . . .
C225 C 0.0591(9) 1.0628(6) 0.1328(5) 0.066(3) Uani 1 1 d . . . . .
H225 H -0.002150 1.073213 0.101524 0.080 Uiso 1 1 calc R . . . .
C226 C 0.1295(11) 1.1288(7) 0.1321(6) 0.071(3) Uani 1 1 d . . . . .
H226 H 0.115140 1.184588 0.101091 0.086 Uiso 1 1 calc R . . . .
C227 C 0.2218(10) 1.1138(6) 0.1766(6) 0.068(3) Uani 1 1 d . . . . .
H227 H 0.269476 1.159630 0.175067 0.081 Uiso 1 1 calc R . . . .
C228 C 0.2455(9) 1.0306(6) 0.2245(5) 0.049(3) Uani 1 1 d . . . . .
C229 C -0.0071(11) 0.9100(6) 0.1850(7) 0.070(3) Uani 1 1 d . . . . .
H229 H 0.031602 0.851063 0.207653 0.084 Uiso 1 1 calc R . . . .
C230 C -0.1245(12) 0.9365(9) 0.2439(7) 0.140(5) Uani 1 1 d . . . . .
H23A H -0.108671 0.940830 0.298609 0.209 Uiso 1 1 calc GR . . . .
H23B H -0.176226 0.890713 0.246440 0.209 Uiso 1 1 calc GR . . . .
H23C H -0.163895 0.995070 0.224331 0.209 Uiso 1 1 calc GR . . . .
C231 C -0.0305(10) 0.8944(7) 0.0994(7) 0.103(4) Uani 1 1 d . . . . .
H23J H -0.069964 0.950670 0.075789 0.154 Uiso 1 1 calc GR . . . .
H23K H -0.081744 0.847561 0.105560 0.154 Uiso 1 1 calc GR . . . .
H23L H 0.045375 0.874976 0.063115 0.154 Uiso 1 1 calc GR . . . .
C232 C 0.3510(10) 1.0137(6) 0.2696(6) 0.065(3) Uani 1 1 d . . . . .
H232 H 0.323077 0.982853 0.324452 0.078 Uiso 1 1 calc R . . . .
C233 C 0.4541(10) 0.9499(7) 0.2248(7) 0.098(4) Uani 1 1 d . . . . .
H23D H 0.426980 0.892912 0.219523 0.146 Uiso 1 1 calc GR . . . .
H23E H 0.518705 0.938113 0.255904 0.146 Uiso 1 1 calc GR . . . .
H23F H 0.483019 0.977432 0.170175 0.146 Uiso 1 1 calc GR . . . .
C234 C 0.3987(10) 1.1004(6) 0.2854(7) 0.106(4) Uani 1 1 d . . . . .
H23G H 0.421271 1.135039 0.233090 0.159 Uiso 1 1 calc GR . . . .
H23H H 0.468324 1.082820 0.311280 0.159 Uiso 1 1 calc GR . . . .
H23I H 0.336189 1.137629 0.321568 0.159 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Eu1 Cl1 2.547(3) . ?
Eu1 O31 2.438(5) . ?
Eu1 N11 2.396(7) . ?
Eu1 N12 2.446(6) . ?
Eu1 N21 2.436(6) . ?
Eu1 N22 2.413(6) . ?
O31 C31 1.435(9) . ?
O31 C34 1.447(9) . ?
N11 C11 1.318(9) . ?
N11 C111 1.427(10) . ?
N12 C11 1.301(9) . ?
N12 C123 1.423(9) . ?
N21 C21 1.328(8) . ?
N21 C211 1.435(9) . ?
N22 C21 1.324(9) . ?
N22 C223 1.445(8) . ?
C31 C32 1.475(12) . ?
C32 C33 1.397(13) . ?
C33 C34 1.467(10) . ?
C111 C112 1.384(10) . ?
C111 C116 1.388(10) . ?
C112 C113 1.388(11) . ?
C112 C117 1.512(11) . ?
C113 C114 1.374(11) . ?
C114 C115 1.356(12) . ?
C115 C116 1.404(12) . ?
C116 C120 1.495(11) . ?
C117 C118 1.536(12) . ?
C117 C119 1.503(11) . ?
C120 C121 1.520(13) . ?
C120 C122 1.479(12) . ?
C123 C124 1.396(11) . ?
C123 C128 1.404(10) . ?
C124 C125 1.390(13) . ?
C124 C129 1.518(12) . ?
C125 C126 1.345(13) . ?
C126 C127 1.379(13) . ?
C127 C128 1.402(12) . ?
C128 C132 1.481(12) . ?
C129 C130 1.531(14) . ?
C129 C131 1.518(14) . ?
C132 C133 1.515(12) . ?
C132 C134 1.527(10) . ?
C211 C212 1.400(12) . ?
C211 C216 1.375(11) . ?
C212 C213 1.383(12) . ?
C212 C217 1.522(11) . ?
C213 C214 1.360(13) . ?
C214 C215 1.379(13) . ?
C215 C216 1.355(13) . ?
C216 C220 1.528(12) . ?
C217 C218 1.536(10) . ?
C217 C219 1.537(11) . ?
C220 C221 1.520(10) . ?
C220 C222 1.533(10) . ?
C223 C224 1.382(11) . ?
C223 C228 1.389(10) . ?
C224 C225 1.406(10) . ?
C224 C229 1.502(11) . ?
C225 C226 1.358(11) . ?
C226 C227 1.373(12) . ?
C227 C228 1.404(10) . ?
C228 C232 1.507(11) . ?
C229 C230 1.496(15) . ?
C229 C231 1.526(12) . ?
C232 C233 1.491(12) . ?
C232 C234 1.534(11) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O31 Eu1 Cl1 84.09(15) . . ?
O31 Eu1 N12 128.6(2) . . ?
N11 Eu1 Cl1 123.73(16) . . ?
N11 Eu1 O31 81.9(2) . . ?
N11 Eu1 N12 56.0(2) . . ?
N11 Eu1 N21 124.3(2) . . ?
N11 Eu1 N22 118.6(2) . . ?
N12 Eu1 Cl1 95.46(16) . . ?
N21 Eu1 Cl1 105.86(16) . . ?
N21 Eu1 O31 79.58(19) . . ?
N21 Eu1 N12 146.76(19) . . ?
N22 Eu1 Cl1 109.39(16) . . ?
N22 Eu1 O31 135.4(2) . . ?
N22 Eu1 N12 93.2(2) . . ?
N22 Eu1 N21 56.00(19) . . ?
C31 O31 Eu1 126.0(5) . . ?
C31 O31 C34 107.9(6) . . ?
C34 O31 Eu1 123.6(5) . . ?
C11 N11 Eu1 92.5(6) . . ?
C11 N11 C111 118.9(8) . . ?
C111 N11 Eu1 147.5(5) . . ?
C11 N12 Eu1 90.7(5) . . ?
C11 N12 C123 119.3(8) . . ?
C123 N12 Eu1 149.6(6) . . ?
C21 N21 Eu1 91.5(5) . . ?
C21 N21 C211 117.7(6) . . ?
C211 N21 Eu1 146.1(4) . . ?
C21 N22 Eu1 92.6(4) . . ?
C21 N22 C223 115.6(6) . . ?
C223 N22 Eu1 150.2(5) . . ?
N12 C11 N11 120.5(9) . . ?
N22 C21 N21 118.2(7) . . ?
O31 C31 C32 106.1(8) . . ?
C33 C32 C31 108.0(10) . . ?
C32 C33 C34 106.7(9) . . ?
O31 C34 C33 107.3(8) . . ?
C112 C111 N11 117.8(7) . . ?
C112 C111 C116 121.6(9) . . ?
C116 C111 N11 120.6(9) . . ?
C111 C112 C113 117.8(8) . . ?
C111 C112 C117 122.0(8) . . ?
C113 C112 C117 120.2(9) . . ?
C114 C113 C112 122.2(10) . . ?
C115 C114 C113 118.9(10) . . ?
C114 C115 C116 121.8(9) . . ?
C111 C116 C115 117.8(10) . . ?
C111 C116 C120 123.5(9) . . ?
C115 C116 C120 118.7(9) . . ?
C112 C117 C118 109.7(9) . . ?
C119 C117 C112 112.9(8) . . ?
C119 C117 C118 109.7(8) . . ?
C116 C120 C121 113.0(9) . . ?
C122 C120 C116 113.9(9) . . ?
C122 C120 C121 109.0(9) . . ?
C124 C123 N12 120.6(8) . . ?
C124 C123 C128 120.3(8) . . ?
C128 C123 N12 119.0(8) . . ?
C123 C124 C129 122.1(9) . . ?
C125 C124 C123 118.6(10) . . ?
C125 C124 C129 119.3(10) . . ?
C126 C125 C124 122.1(11) . . ?
C125 C126 C127 119.8(11) . . ?
C126 C127 C128 121.0(11) . . ?
C123 C128 C132 121.2(8) . . ?
C127 C128 C123 118.2(10) . . ?
C127 C128 C132 120.6(9) . . ?
C124 C129 C130 111.6(10) . . ?
C124 C129 C131 110.6(10) . . ?
C131 C129 C130 110.9(10) . . ?
C128 C132 C133 110.6(9) . . ?
C128 C132 C134 113.7(9) . . ?
C133 C132 C134 110.0(8) . . ?
C212 C211 N21 119.2(9) . . ?
C216 C211 N21 120.7(10) . . ?
C216 C211 C212 120.1(9) . . ?
C211 C212 C217 122.7(9) . . ?
C213 C212 C211 118.3(10) . . ?
C213 C212 C217 119.0(10) . . ?
C214 C213 C212 121.4(11) . . ?
C213 C214 C215 119.1(11) . . ?
C216 C215 C214 121.3(11) . . ?
C211 C216 C220 120.8(10) . . ?
C215 C216 C211 119.8(10) . . ?
C215 C216 C220 119.3(10) . . ?
C212 C217 C218 111.4(8) . . ?
C212 C217 C219 111.3(8) . . ?
C218 C217 C219 108.9(8) . . ?
C216 C220 C222 112.4(7) . . ?
C221 C220 C216 110.0(8) . . ?
C221 C220 C222 109.0(8) . . ?
C224 C223 N22 119.2(8) . . ?
C224 C223 C228 122.3(8) . . ?
C228 C223 N22 118.5(8) . . ?
C223 C224 C225 118.4(9) . . ?
C223 C224 C229 122.5(7) . . ?
C225 C224 C229 118.9(9) . . ?
C226 C225 C224 120.4(9) . . ?
C225 C226 C227 120.6(9) . . ?
C226 C227 C228 121.2(9) . . ?
C223 C228 C227 117.1(9) . . ?
C223 C228 C232 122.4(8) . . ?
C227 C228 C232 120.4(9) . . ?
C224 C229 C231 113.0(8) . . ?
C230 C229 C224 111.3(9) . . ?
C230 C229 C231 110.5(10) . . ?
C228 C232 C234 115.5(8) . . ?
C233 C232 C228 111.0(8) . . ?
C233 C232 C234 108.8(9) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_kds299
_database_code_depnum_ccdc_archive 'CCDC 2141234'
loop_
_audit_author_name
_audit_author_address
'Taisiya Sukhikh'
;NIIC SB RAS
Russia
;
_audit_update_record             
;
2022-01-11 deposited with the CCDC.	2022-05-24 downloaded from the CCDC.
;
_audit_creation_date             2020-08-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C75 H105 Eu N6, 2.5(C7 H8)'
_chemical_formula_sum            'C92.50 H125 Eu N6'
_chemical_formula_weight         1472.94
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Eu Eu -8.9294 11.1857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.1230(3)
_cell_length_b                   37.9400(7)
_cell_length_c                   16.4938(3)
_cell_angle_alpha                90
_cell_angle_beta                 96.3750(10)
_cell_angle_gamma                90
_cell_volume                     8161.3(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9884
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      63.73
_cell_measurement_theta_min      5.39
_shelx_estimated_absorpt_T_max   0.592
_shelx_estimated_absorpt_T_min   0.234
_exptl_absorpt_coefficient_mu    5.854
_exptl_absorpt_correction_T_max  0.7524
_exptl_absorpt_correction_T_min  0.4383
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1297 before and 0.0692 after correction. The Ratio of minimum to maximum transmission is 0.5825. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'bluish green'
_exptl_crystal_colour_modifier   bluish
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.199
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             3140
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0655
_diffrn_reflns_av_unetI/netI     0.0523
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            64727
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        63.950
_diffrn_reflns_theta_max         63.950
_diffrn_reflns_theta_min         2.329
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 PIXEL
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON III area detector'
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'Incoatec HELIOS multilayer mirrors'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'Incoatec IuS3.0 microfocus X-ray tube'
_diffrn_special_details          ?
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_number         .
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11838
_reflns_number_total             13430
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.007
_refine_diff_density_min         -0.775
_refine_diff_density_rms         0.083
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.135
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     821
_refine_ls_number_reflns         13430
_refine_ls_number_restraints     85
_refine_ls_R_factor_all          0.0672
_refine_ls_R_factor_gt           0.0586
_refine_ls_restrained_S_all      1.132
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0223P)²+32.6444P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1367
_refine_ls_wR_factor_ref         0.1409
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C31S-C36S \\sim C36S-C35S \\sim C35S-C34S \\sim C34S-C33S \\sim C33S-C32S
\\sim C32S-C31S
 with sigma of 0.02
 C31S-C33S \\sim C31S-C35S \\sim C32S-C34S \\sim C36S-C32S \\sim C35S-C33S
\\sim C36S-C34S
 with sigma of 0.04
 C37S-C32S \\sim C37S-C36S
 with sigma of 0.04
 C41S-C46S \\sim C46S-C45S \\sim C45S-C44S \\sim C44S-C43S \\sim C43S-C42S
\\sim C42S-C41S
 with sigma of 0.02
 C41S-C43S \\sim C41S-C45S \\sim C42S-C44S \\sim C46S-C42S \\sim C45S-C43S
\\sim C46S-C44S
 with sigma of 0.04
 C47S-C42S \\sim C47S-C46S
 with sigma of 0.04
 C21S-C23S \\sim C23S-C24S_$1
 with sigma of 0.02
3. Restrained planarity
 C31S, C32S, C33S, C34S, C35S, C36S, C37S
 with sigma of 0.1
 C41S, C42S, C43S, C44S, C45S, C46S, C47S
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
C31S \\sim C32S \\sim C33S \\sim C34S \\sim C35S \\sim C36S \\sim C37S: within
2A with sigma of 0.04 and sigma for terminal atoms of 0.08
C41S \\sim C42S \\sim C43S \\sim C44S \\sim C45S \\sim C46S \\sim C47S: within
2A with sigma of 0.04 and sigma for terminal atoms of 0.08
Uiso(C34S) = Uiso(C35S) = Uiso(C33S) = Uiso(C36S) = Uiso(C32S) = Uiso(C31S) =
Uiso(C37S)
Uiso(C43S) = Uiso(C47S) = Uiso(C41S) = Uiso(C46S) = Uiso(C42S) = Uiso(C45S) =
Uiso(C44S) = Uiso(C35S) = Uiso(C37S) = Uiso(C31S) = Uiso(C36S) = Uiso(C32S) =
Uiso(C33S) = Uiso(C34S)
5. Rigid body (RIGU) restrains
 C31S, C32S, C33S, C34S, C35S, C36S, C37S
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C41S, C42S, C43S, C44S, C45S, C46S, C47S
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Fixed Sof: H22S(0.5) C23S(0.5) H23M(0.5) H23N(0.5) H23O(0.5) C37S(0.5)
 H37A(0.5) H37B(0.5) H37C(0.5) C31S(0.5) C32S(0.5) H32S(0.5) C33S(0.5)
 H33S(0.5) C34S(0.5) H34S(0.5) C35S(0.5) H35S(0.5) C36S(0.5) H36S(0.5)
 C47S(0.5) H47A(0.5) H47B(0.5) H47C(0.5) C41S(0.5) C42S(0.5) H42S(0.5)
 C43S(0.5) H43S(0.5) C44S(0.5) H44S(0.5) C45S(0.5) H45S(0.5) C46S(0.5) H46S(0.5)
7.a Riding coordinates:
 C22S(H22S)
7.b Free rotating group:
 C37S(C31S,C32S,C33S,C34S,C35S,C36S), C47S(C41S,C42S,C43S,C44S,C45S,C46S)
7.c Ternary CH refined with riding coordinates:
 C117(H117), C120(H120), C129(H129), C132(H132), C217(H217), C220(H220),
 C229(H229), C232(H232), C317(H317), C320(H320), C329(H329), C332(H332)
7.d Aromatic/amide H refined with riding coordinates:
 C11(H11), C21(H21), C31(H31), C113(H113), C114(H114), C115(H115), C125(H125),
 C126(H126), C127(H127), C213(H213), C214(H214), C215(H215), C225(H225),
 C226(H226), C227(H227), C313(H313), C314(H314), C315(H315), C325(H325),
 C326(H326), C327(H327), C12S(H12S), C13S(H13S), C14S(H14S), C15S(H15S),
 C16S(H16S), C21S(H21S), C24S(H24S), C32S(H32S), C33S(H33S), C34S(H34S),
 C35S(H35S), C36S(H36S), C42S(H42S), C43S(H43S), C44S(H44S), C45S(H45S),
 C46S(H46S)
7.e Idealised Me refined with riding coordinates:
 C23S(H23M,H23N,H23O), C37S(H37A,H37B,H37C), C47S(H47A,H47B,H47C)
7.f Idealised Me refined as rotating group:
 C118(H11A,H11B,H11C), C119(H11D,H11E,H11F), C121(H12A,H12B,H12C), C122(H12D,
 H12E,H12F), C130(H13A,H13B,H13C), C131(H13D,H13E,H13F), C133(H13G,H13H,H13I),
 C134(H13J,H13K,H13L), C218(H21A,H21B,H21C), C219(H21D,H21E,H21F), C221(H22A,
 H22B,H22C), C222(H22D,H22E,H22F), C230(H23A,H23B,H23C), C231(H23D,H23E,H23F),
 C233(H23G,H23H,H23I), C234(H23J,H23K,H23L), C318(H31A,H31B,H31C), C319(H31D,
 H31E,H31F), C321(H32A,H32B,H32C), C322(H32D,H32E,H32F), C330(H33A,H33B,H33C),
 C331(H33D,H33E,H33F), C333(H33G,H33H,H33I), C334(H33J,H33K,H33L), C17S(H17A,
 H17B,H17C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Eu1 Eu 0.26984(2) 0.64345(2) 0.39545(2) 0.01810(10) Uani 1 1 d . . . . .
N11 N 0.3392(3) 0.60423(10) 0.2955(2) 0.0225(9) Uani 1 1 d . . . . .
N12 N 0.1689(3) 0.62125(10) 0.2714(2) 0.0219(8) Uani 1 1 d . . . . .
N21 N 0.2038(3) 0.60991(9) 0.5058(2) 0.0202(8) Uani 1 1 d . . . . .
N22 N 0.3737(3) 0.62730(10) 0.5236(2) 0.0226(9) Uani 1 1 d . . . . .
N31 N 0.1885(3) 0.70109(10) 0.4124(2) 0.0218(8) Uani 1 1 d . . . . .
N32 N 0.3499(3) 0.69968(10) 0.3666(2) 0.0212(8) Uani 1 1 d . . . . .
C11 C 0.2493(4) 0.60372(12) 0.2488(3) 0.0234(10) Uani 1 1 d . . . . .
H11 H 0.242476 0.590792 0.199196 0.028 Uiso 1 1 calc R . . . .
C21 C 0.2941(3) 0.61098(12) 0.5499(3) 0.0187(9) Uani 1 1 d . . . . .
H21 H 0.302397 0.599772 0.601672 0.022 Uiso 1 1 calc R . . . .
C31 C 0.2695(4) 0.71743(12) 0.3878(3) 0.0230(10) Uani 1 1 d . . . . .
H31 H 0.269837 0.742446 0.385266 0.028 Uiso 1 1 calc R . . . .
C111 C 0.4186(4) 0.58351(13) 0.2648(3) 0.0266(11) Uani 1 1 d . . . . .
C112 C 0.5055(4) 0.60125(14) 0.2424(4) 0.0350(12) Uani 1 1 d . . . . .
C113 C 0.5829(5) 0.58142(16) 0.2120(4) 0.0488(16) Uani 1 1 d . . . . .
H113 H 0.642411 0.593041 0.197615 0.059 Uiso 1 1 calc R . . . .
C114 C 0.5746(5) 0.54566(17) 0.2026(5) 0.0588(19) Uani 1 1 d . . . . .
H114 H 0.627243 0.532722 0.180888 0.071 Uiso 1 1 calc R . . . .
C115 C 0.4893(5) 0.52850(16) 0.2249(4) 0.0503(17) Uani 1 1 d . . . . .
H115 H 0.484417 0.503644 0.218748 0.060 Uiso 1 1 calc R . . . .
C116 C 0.4101(4) 0.54672(14) 0.2561(3) 0.0345(12) Uani 1 1 d . . . . .
C117 C 0.5155(4) 0.64128(14) 0.2477(4) 0.0358(13) Uani 1 1 d . . . . .
H117 H 0.484958 0.649098 0.297631 0.043 Uiso 1 1 calc R . . . .
C118 C 0.6244(4) 0.65482(16) 0.2544(4) 0.0446(15) Uani 1 1 d . . . . .
H11A H 0.666121 0.642187 0.298030 0.067 Uiso 1 1 calc GR . . . .
H11B H 0.625061 0.680081 0.266793 0.067 Uiso 1 1 calc GR . . . .
H11C H 0.652759 0.650966 0.202538 0.067 Uiso 1 1 calc GR . . . .
C119 C 0.4541(5) 0.65851(18) 0.1743(5) 0.0581(19) Uani 1 1 d . . . . .
H11D H 0.476829 0.649105 0.123923 0.087 Uiso 1 1 calc GR . . . .
H11E H 0.465046 0.684063 0.176374 0.087 Uiso 1 1 calc GR . . . .
H11F H 0.381061 0.653434 0.175301 0.087 Uiso 1 1 calc GR . . . .
C120 C 0.3193(4) 0.52517(14) 0.2792(4) 0.0383(13) Uani 1 1 d . . . . .
H120 H 0.279980 0.540269 0.314524 0.046 Uiso 1 1 calc R . . . .
C121 C 0.3523(5) 0.49200(17) 0.3271(5) 0.0578(18) Uani 1 1 d . . . . .
H12A H 0.384157 0.475525 0.291763 0.087 Uiso 1 1 calc GR . . . .
H12B H 0.292135 0.480869 0.346630 0.087 Uiso 1 1 calc GR . . . .
H12C H 0.401711 0.498252 0.373864 0.087 Uiso 1 1 calc GR . . . .
C122 C 0.2475(5) 0.51491(18) 0.2047(5) 0.0585(18) Uani 1 1 d . . . . .
H12D H 0.222816 0.536202 0.175095 0.088 Uiso 1 1 calc GR . . . .
H12E H 0.188990 0.501873 0.221734 0.088 Uiso 1 1 calc GR . . . .
H12F H 0.284109 0.500006 0.168990 0.088 Uiso 1 1 calc GR . . . .
C123 C 0.0761(4) 0.61790(12) 0.2169(3) 0.0254(11) Uani 1 1 d . . . . .
C124 C 0.0705(4) 0.62888(14) 0.1345(3) 0.0300(11) Uani 1 1 d . . . . .
C125 C -0.0223(4) 0.62435(16) 0.0847(4) 0.0406(14) Uani 1 1 d . . . . .
H125 H -0.027025 0.631284 0.029048 0.049 Uiso 1 1 calc R . . . .
C126 C -0.1069(5) 0.61000(19) 0.1150(4) 0.0511(17) Uani 1 1 d . . . . .
H126 H -0.169344 0.607094 0.080537 0.061 Uiso 1 1 calc R . . . .
C127 C -0.1002(4) 0.59994(17) 0.1954(4) 0.0435(15) Uani 1 1 d . . . . .
H127 H -0.159314 0.590572 0.216028 0.052 Uiso 1 1 calc R . . . .
C128 C -0.0101(4) 0.60296(14) 0.2476(3) 0.0299(11) Uani 1 1 d . . . . .
C129 C 0.1589(4) 0.64608(16) 0.0967(3) 0.0375(13) Uani 1 1 d . . . . .
H129 H 0.212864 0.652858 0.141619 0.045 Uiso 1 1 calc R . . . .
C130 C 0.2070(6) 0.6203(2) 0.0391(4) 0.0602(19) Uani 1 1 d . . . . .
H13A H 0.232718 0.599424 0.069985 0.090 Uiso 1 1 calc GR . . . .
H13B H 0.263725 0.631924 0.015943 0.090 Uiso 1 1 calc GR . . . .
H13C H 0.154850 0.613098 -0.004966 0.090 Uiso 1 1 calc GR . . . .
C131 C 0.1257(5) 0.67919(18) 0.0481(4) 0.0527(17) Uani 1 1 d . . . . .
H13D H 0.075525 0.672824 0.001891 0.079 Uiso 1 1 calc GR . . . .
H13E H 0.185581 0.690104 0.027775 0.079 Uiso 1 1 calc GR . . . .
H13F H 0.094537 0.695885 0.083410 0.079 Uiso 1 1 calc GR . . . .
C132 C -0.0042(4) 0.58916(15) 0.3339(3) 0.0323(12) Uani 1 1 d . . . . .
H132 H 0.040160 0.605644 0.369513 0.039 Uiso 1 1 calc R . . . .
C133 C -0.1074(4) 0.58680(17) 0.3680(4) 0.0431(14) Uani 1 1 d . . . . .
H13G H -0.140812 0.609937 0.364191 0.065 Uiso 1 1 calc GR . . . .
H13H H -0.096657 0.579404 0.425208 0.065 Uiso 1 1 calc GR . . . .
H13I H -0.151021 0.569558 0.336421 0.065 Uiso 1 1 calc GR . . . .
C134 C 0.0463(5) 0.55325(17) 0.3399(4) 0.0477(15) Uani 1 1 d . . . . .
H13J H 0.006561 0.536817 0.302970 0.072 Uiso 1 1 calc GR . . . .
H13K H 0.048880 0.544574 0.396018 0.072 Uiso 1 1 calc GR . . . .
H13L H 0.116102 0.555116 0.324491 0.072 Uiso 1 1 calc GR . . . .
C211 C 0.1265(4) 0.59067(13) 0.5435(3) 0.0243(10) Uani 1 1 d . . . . .
C212 C 0.1415(4) 0.55471(13) 0.5651(3) 0.0289(11) Uani 1 1 d . . . . .
C213 C 0.0669(4) 0.53791(15) 0.6050(3) 0.0369(13) Uani 1 1 d . . . . .
H213 H 0.075526 0.513745 0.619198 0.044 Uiso 1 1 calc R . . . .
C214 C -0.0192(5) 0.55553(16) 0.6243(4) 0.0425(14) Uani 1 1 d . . . . .
H214 H -0.068478 0.543712 0.652504 0.051 Uiso 1 1 calc R . . . .
C215 C -0.0330(4) 0.59046(15) 0.6024(3) 0.0360(13) Uani 1 1 d . . . . .
H215 H -0.092397 0.602503 0.615781 0.043 Uiso 1 1 calc R . . . .
C216 C 0.0378(4) 0.60837(13) 0.5613(3) 0.0263(11) Uani 1 1 d . . . . .
C217 C 0.2331(4) 0.53314(13) 0.5468(3) 0.0328(12) Uani 1 1 d . . . . .
H217 H 0.272552 0.547489 0.510131 0.039 Uiso 1 1 calc R . . . .
C218 C 0.3052(5) 0.52449(17) 0.6232(4) 0.0511(16) Uani 1 1 d . . . . .
H21A H 0.325221 0.546320 0.652546 0.077 Uiso 1 1 calc GR . . . .
H21B H 0.366553 0.512684 0.607622 0.077 Uiso 1 1 calc GR . . . .
H21C H 0.270261 0.508908 0.658626 0.077 Uiso 1 1 calc GR . . . .
C219 C 0.2018(5) 0.49865(15) 0.5021(4) 0.0479(16) Uani 1 1 d . . . . .
H21D H 0.167394 0.483227 0.538191 0.072 Uiso 1 1 calc GR . . . .
H21E H 0.263015 0.486813 0.486394 0.072 Uiso 1 1 calc GR . . . .
H21F H 0.154916 0.503893 0.453083 0.072 Uiso 1 1 calc GR . . . .
C220 C 0.0237(4) 0.64782(13) 0.5422(3) 0.0294(11) Uani 1 1 d . . . . .
H220 H 0.049197 0.652622 0.488413 0.035 Uiso 1 1 calc R . . . .
C221 C -0.0874(4) 0.65971(16) 0.5375(4) 0.0419(14) Uani 1 1 d . . . . .
H22A H -0.130274 0.644056 0.500824 0.063 Uiso 1 1 calc GR . . . .
H22B H -0.093230 0.683897 0.516646 0.063 Uiso 1 1 calc GR . . . .
H22C H -0.110293 0.658864 0.592056 0.063 Uiso 1 1 calc GR . . . .
C222 C 0.0873(4) 0.66944(15) 0.6071(4) 0.0398(14) Uani 1 1 d . . . . .
H22D H 0.069268 0.662852 0.661205 0.060 Uiso 1 1 calc GR . . . .
H22E H 0.073298 0.694561 0.597654 0.060 Uiso 1 1 calc GR . . . .
H22F H 0.160302 0.664819 0.604344 0.060 Uiso 1 1 calc GR . . . .
C223 C 0.4663(4) 0.62622(13) 0.5789(3) 0.0262(11) Uani 1 1 d . . . . .
C224 C 0.4709(4) 0.64087(16) 0.6577(3) 0.0392(13) Uani 1 1 d . . . . .
C225 C 0.5626(5) 0.6375(2) 0.7084(4) 0.0544(18) Uani 1 1 d . . . . .
H225 H 0.566691 0.646843 0.762086 0.065 Uiso 1 1 calc R . . . .
C226 C 0.6469(5) 0.6213(2) 0.6839(4) 0.0571(19) Uani 1 1 d . . . . .
H226 H 0.708057 0.619398 0.720266 0.069 Uiso 1 1 calc R . . . .
C227 C 0.6428(4) 0.60772(17) 0.6061(4) 0.0434(15) Uani 1 1 d . . . . .
H227 H 0.701859 0.596768 0.588968 0.052 Uiso 1 1 calc R . . . .
C228 C 0.5534(4) 0.60980(14) 0.5521(3) 0.0298(12) Uani 1 1 d . . . . .
C229 C 0.3814(5) 0.65996(18) 0.6903(4) 0.0468(16) Uani 1 1 d . . . . .
H229 H 0.328667 0.664900 0.643134 0.056 Uiso 1 1 calc R . . . .
C230 C 0.3309(6) 0.6378(2) 0.7520(4) 0.072(2) Uani 1 1 d . . . . .
H23A H 0.301613 0.616476 0.725312 0.108 Uiso 1 1 calc GR . . . .
H23B H 0.276292 0.651563 0.773070 0.108 Uiso 1 1 calc GR . . . .
H23C H 0.382255 0.631278 0.797158 0.108 Uiso 1 1 calc GR . . . .
C231 C 0.4129(6) 0.6950(2) 0.7307(5) 0.070(2) Uani 1 1 d . . . . .
H23D H 0.462606 0.690765 0.778577 0.105 Uiso 1 1 calc GR . . . .
H23E H 0.352258 0.706766 0.747706 0.105 Uiso 1 1 calc GR . . . .
H23F H 0.444039 0.710002 0.691845 0.105 Uiso 1 1 calc GR . . . .
C232 C 0.5488(4) 0.59294(14) 0.4693(3) 0.0323(12) Uani 1 1 d . . . . .
H232 H 0.502666 0.607618 0.430544 0.039 Uiso 1 1 calc R . . . .
C233 C 0.5019(4) 0.55595(15) 0.4709(4) 0.0424(14) Uani 1 1 d . . . . .
H23G H 0.544125 0.541245 0.510307 0.064 Uiso 1 1 calc GR . . . .
H23H H 0.499132 0.545351 0.416559 0.064 Uiso 1 1 calc GR . . . .
H23I H 0.432322 0.557617 0.486993 0.064 Uiso 1 1 calc GR . . . .
C234 C 0.6526(4) 0.59038(16) 0.4358(4) 0.0446(15) Uani 1 1 d . . . . .
H23J H 0.682562 0.613963 0.433602 0.067 Uiso 1 1 calc GR . . . .
H23K H 0.643111 0.580248 0.380855 0.067 Uiso 1 1 calc GR . . . .
H23L H 0.698514 0.575277 0.471565 0.067 Uiso 1 1 calc GR . . . .
C311 C 0.1104(4) 0.72473(13) 0.4335(3) 0.0269(11) Uani 1 1 d . . . . .
C312 C 0.0114(4) 0.72146(13) 0.3909(3) 0.0280(11) Uani 1 1 d . . . . .
C313 C -0.0632(4) 0.74593(15) 0.4072(4) 0.0387(14) Uani 1 1 d . . . . .
H313 H -0.130397 0.743941 0.379511 0.046 Uiso 1 1 calc R . . . .
C314 C -0.0417(5) 0.77297(16) 0.4626(4) 0.0479(16) Uani 1 1 d . . . . .
H314 H -0.093017 0.789730 0.471674 0.057 Uiso 1 1 calc R . . . .
C315 C 0.0538(5) 0.77536(16) 0.5042(4) 0.0473(16) Uani 1 1 d . . . . .
H315 H 0.067556 0.793802 0.542783 0.057 Uiso 1 1 calc R . . . .
C316 C 0.1324(4) 0.75161(14) 0.4920(4) 0.0358(13) Uani 1 1 d . . . . .
C317 C -0.0120(4) 0.69435(14) 0.3247(3) 0.0292(11) Uani 1 1 d . . . . .
H317 H 0.028159 0.672621 0.341298 0.035 Uiso 1 1 calc R . . . .
C318 C 0.0231(4) 0.70762(15) 0.2444(3) 0.0373(13) Uani 1 1 d . . . . .
H31A H -0.012217 0.729737 0.228488 0.056 Uiso 1 1 calc GR . . . .
H31B H 0.006610 0.689945 0.201613 0.056 Uiso 1 1 calc GR . . . .
H31C H 0.097312 0.711662 0.251757 0.056 Uiso 1 1 calc GR . . . .
C319 C -0.1251(4) 0.68406(17) 0.3098(4) 0.0418(14) Uani 1 1 d . . . . .
H31D H -0.149212 0.676880 0.361489 0.063 Uiso 1 1 calc GR . . . .
H31E H -0.133242 0.664429 0.271061 0.063 Uiso 1 1 calc GR . . . .
H31F H -0.165259 0.704286 0.287413 0.063 Uiso 1 1 calc GR . . . .
C320 C 0.2351(5) 0.75580(17) 0.5432(4) 0.0456(15) Uani 1 1 d . . . . .
H320 H 0.277507 0.734574 0.534026 0.055 Uiso 1 1 calc R . . . .
C321 C 0.2230(6) 0.7577(2) 0.6341(4) 0.063(2) Uani 1 1 d . . . . .
H32A H 0.183381 0.778746 0.644997 0.095 Uiso 1 1 calc GR . . . .
H32B H 0.290862 0.758964 0.665478 0.095 Uiso 1 1 calc GR . . . .
H32C H 0.187035 0.736639 0.650238 0.095 Uiso 1 1 calc GR . . . .
C322 C 0.2945(6) 0.7887(2) 0.5194(5) 0.073(2) Uani 1 1 d . . . . .
H32D H 0.306649 0.786949 0.461977 0.109 Uiso 1 1 calc GR . . . .
H32E H 0.360323 0.790000 0.553688 0.109 Uiso 1 1 calc GR . . . .
H32F H 0.254192 0.809863 0.527454 0.109 Uiso 1 1 calc GR . . . .
C323 C 0.4277(3) 0.72228(12) 0.3402(3) 0.0232(10) Uani 1 1 d . . . . .
C324 C 0.4052(4) 0.74544(13) 0.2732(3) 0.0277(11) Uani 1 1 d . . . . .
C325 C 0.4804(4) 0.76880(15) 0.2543(4) 0.0383(13) Uani 1 1 d . . . . .
H325 H 0.465913 0.784754 0.210117 0.046 Uiso 1 1 calc R . . . .
C326 C 0.5763(4) 0.76922(15) 0.2987(4) 0.0420(14) Uani 1 1 d . . . . .
H326 H 0.626538 0.785610 0.285393 0.050 Uiso 1 1 calc R . . . .
C327 C 0.5989(4) 0.74598(14) 0.3621(4) 0.0364(13) Uani 1 1 d . . . . .
H327 H 0.665437 0.746162 0.391444 0.044 Uiso 1 1 calc R . . . .
C328 C 0.5256(4) 0.72207(13) 0.3840(3) 0.0257(11) Uani 1 1 d . . . . .
C329 C 0.3019(4) 0.74670(14) 0.2203(3) 0.0321(12) Uani 1 1 d . . . . .
H329 H 0.260362 0.726094 0.235224 0.039 Uiso 1 1 calc R . . . .
C330 C 0.2411(5) 0.78060(17) 0.2346(4) 0.0474(15) Uani 1 1 d . . . . .
H33A H 0.227177 0.781590 0.291694 0.071 Uiso 1 1 calc GR . . . .
H33B H 0.176118 0.780441 0.198995 0.071 Uiso 1 1 calc GR . . . .
H33C H 0.281400 0.801257 0.222125 0.071 Uiso 1 1 calc GR . . . .
C331 C 0.3139(5) 0.74399(17) 0.1300(4) 0.0458(15) Uani 1 1 d . . . . .
H33D H 0.355004 0.763833 0.113902 0.069 Uiso 1 1 calc GR . . . .
H33E H 0.246076 0.744581 0.098413 0.069 Uiso 1 1 calc GR . . . .
H33F H 0.348239 0.721799 0.119363 0.069 Uiso 1 1 calc GR . . . .
C332 C 0.5498(4) 0.69881(14) 0.4584(3) 0.0302(12) Uani 1 1 d . . . . .
H332 H 0.510373 0.676375 0.448507 0.036 Uiso 1 1 calc R . . . .
C333 C 0.5142(4) 0.71645(17) 0.5332(3) 0.0425(14) Uani 1 1 d . . . . .
H33G H 0.547212 0.739540 0.541338 0.064 Uiso 1 1 calc GR . . . .
H33H H 0.532881 0.701675 0.581299 0.064 Uiso 1 1 calc GR . . . .
H33I H 0.439607 0.719477 0.525123 0.064 Uiso 1 1 calc GR . . . .
C334 C 0.6632(4) 0.68934(16) 0.4753(4) 0.0398(14) Uani 1 1 d . . . . .
H33J H 0.687356 0.679818 0.425566 0.060 Uiso 1 1 calc GR . . . .
H33K H 0.672408 0.671624 0.518687 0.060 Uiso 1 1 calc GR . . . .
H33L H 0.702687 0.710508 0.492369 0.060 Uiso 1 1 calc GR . . . .
C11S C 0.5163(10) 0.9040(4) 0.3352(8) 0.118(4) Uiso 1 1 d . . . . .
C12S C 0.5020(10) 0.8686(3) 0.3345(7) 0.116(4) Uiso 1 1 d . . . . .
H12S H 0.556172 0.853833 0.321076 0.139 Uiso 1 1 calc R . . . .
C13S C 0.4131(9) 0.8533(3) 0.3524(7) 0.102(3) Uiso 1 1 d . . . . .
H13S H 0.409403 0.828311 0.348687 0.122 Uiso 1 1 calc R . . . .
C14S C 0.3312(10) 0.8698(3) 0.3744(7) 0.113(4) Uiso 1 1 d . . . . .
H14S H 0.271321 0.858145 0.388015 0.136 Uiso 1 1 calc R . . . .
C15S C 0.3456(10) 0.9103(3) 0.3750(7) 0.120(4) Uiso 1 1 d . . . . .
H15S H 0.293219 0.925710 0.388967 0.144 Uiso 1 1 calc R . . . .
C16S C 0.4342(9) 0.9226(3) 0.3551(7) 0.112(4) Uiso 1 1 d . . . . .
H16S H 0.440961 0.947478 0.354627 0.134 Uiso 1 1 calc R . . . .
C17S C 0.6200(13) 0.9223(5) 0.3153(11) 0.183(7) Uiso 1 1 d . . . . .
H17A H 0.678679 0.909855 0.343952 0.275 Uiso 1 1 calc GR . . . .
H17B H 0.620777 0.946968 0.333336 0.275 Uiso 1 1 calc GR . . . .
H17C H 0.624212 0.921467 0.256400 0.275 Uiso 1 1 calc GR . . . .
C21S C 0.0069(13) 0.5248(5) 0.0527(10) 0.165(6) Uiso 1 1 d D . . . .
H21S H 0.019383 0.543378 0.090994 0.197 Uiso 1 1 calc R . . . .
C22S C -0.083(2) 0.5091(7) 0.0566(16) 0.236(10) Uiso 1 1 d . . . . .
H22S H -0.138512 0.515316 0.095954 0.283 Uiso 0.5 1 d R . P . .
C23S C -0.168(3) 0.5095(9) 0.117(2) 0.198(15) Uiso 0.5 1 d D . P . .
H23M H -0.184256 0.485294 0.131537 0.296 Uiso 0.5 1 calc R . P . .
H23N H -0.230069 0.520938 0.090353 0.296 Uiso 0.5 1 calc R . P . .
H23O H -0.142883 0.522644 0.166218 0.296 Uiso 0.5 1 calc R . P . .
C24S C 0.0840(15) 0.5201(5) 0.0068(11) 0.189(7) Uiso 1 1 d D . . . .
H24S H 0.141091 0.535624 0.014032 0.227 Uiso 1 1 calc R . . . .
C37S C 0.335(3) 0.5182(10) -0.022(3) 0.300(9) Uiso 0.5 1 d D U P A 1
H37A H 0.268739 0.529999 -0.030474 0.449 Uiso 0.5 1 calc R . P A 1
H37B H 0.351521 0.512798 0.036538 0.449 Uiso 0.5 1 calc R . P A 1
H37C H 0.332955 0.496229 -0.053114 0.449 Uiso 0.5 1 calc R . P A 1
C31S C 0.417(2) 0.5420(7) -0.0489(19) 0.300(9) Uiso 0.5 1 d DG U P A 1
C32S C 0.482(3) 0.5613(10) 0.008(2) 0.300(9) Uiso 0.5 1 d DG U P A 1
H32S H 0.473854 0.559463 0.064019 0.359 Uiso 0.5 1 calc R . P A 1
C33S C 0.556(3) 0.5829(10) -0.018(3) 0.300(9) Uiso 0.5 1 d DG U P A 1
H33S H 0.599516 0.596011 0.021549 0.359 Uiso 0.5 1 calc R . P A 1
C34S C 0.569(3) 0.5857(9) -0.099(3) 0.300(9) Uiso 0.5 1 d DG U P A 1
H34S H 0.620973 0.600554 -0.116442 0.359 Uiso 0.5 1 calc R . P A 1
C35S C 0.506(3) 0.5667(11) -0.157(2) 0.300(9) Uiso 0.5 1 d DG U P A 1
H35S H 0.513633 0.568493 -0.213001 0.359 Uiso 0.5 1 calc R . P A 1
C36S C 0.431(3) 0.5452(9) -0.1310(19) 0.300(9) Uiso 0.5 1 d DG U P A 1
H36S H 0.387717 0.532200 -0.170361 0.359 Uiso 0.5 1 calc R . P A 1
C47S C 0.611(3) 0.6113(11) -0.031(3) 0.300(9) Uiso 0.5 1 d D U P B 2
H47A H 0.609618 0.632052 -0.066272 0.449 Uiso 0.5 1 calc R . P B 2
H47B H 0.673498 0.597822 -0.034876 0.449 Uiso 0.5 1 calc R . P B 2
H47C H 0.608407 0.618904 0.025808 0.449 Uiso 0.5 1 calc R . P B 2
C41S C 0.519(2) 0.5885(8) -0.0568(19) 0.300(9) Uiso 0.5 1 d DG U P B 2
C42S C 0.488(3) 0.5820(10) -0.1391(18) 0.300(9) Uiso 0.5 1 d DG U P B 2
H42S H 0.525661 0.592112 -0.179435 0.359 Uiso 0.5 1 calc R . P B 2
C43S C 0.404(3) 0.5610(11) -0.163(2) 0.300(9) Uiso 0.5 1 d DG U P B 2
H43S H 0.384194 0.556855 -0.219071 0.359 Uiso 0.5 1 calc R . P B 2
C44S C 0.349(3) 0.5459(9) -0.105(3) 0.300(9) Uiso 0.5 1 d DG U P B 2
H44S H 0.291703 0.531390 -0.121489 0.359 Uiso 0.5 1 calc R . P B 2
C45S C 0.378(3) 0.5521(10) -0.023(3) 0.300(9) Uiso 0.5 1 d DG U P B 2
H45S H 0.340877 0.541916 0.017452 0.359 Uiso 0.5 1 calc R . P B 2
C46S C 0.462(3) 0.5732(10) 0.000(2) 0.300(9) Uiso 0.5 1 d DG U P B 2
H46S H 0.481751 0.577367 0.056793 0.359 Uiso 0.5 1 calc R . P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Eu1 N11 2.469(4) . ?
Eu1 N12 2.459(4) . ?
Eu1 N21 2.456(4) . ?
Eu1 N22 2.462(4) . ?
Eu1 N31 2.463(4) . ?
Eu1 N32 2.448(4) . ?
N11 C11 1.335(6) . ?
N11 C111 1.441(6) . ?
N12 C11 1.334(6) . ?
N12 C123 1.437(6) . ?
N21 C21 1.321(6) . ?
N21 C211 1.445(6) . ?
N22 C21 1.327(6) . ?
N22 C223 1.436(6) . ?
N31 C31 1.332(6) . ?
N31 C311 1.434(6) . ?
N32 C31 1.331(6) . ?
N32 C323 1.438(6) . ?
C111 C112 1.408(7) . ?
C111 C116 1.407(7) . ?
C112 C113 1.401(8) . ?
C112 C117 1.526(8) . ?
C113 C114 1.369(9) . ?
C114 C115 1.379(9) . ?
C115 C116 1.393(8) . ?
C116 C120 1.529(8) . ?
C117 C118 1.511(8) . ?
C117 C119 1.526(9) . ?
C120 C121 1.524(9) . ?
C120 C122 1.514(9) . ?
C123 C124 1.416(7) . ?
C123 C128 1.408(7) . ?
C124 C125 1.402(7) . ?
C124 C129 1.525(7) . ?
C125 C126 1.379(8) . ?
C126 C127 1.374(8) . ?
C127 C128 1.388(7) . ?
C128 C132 1.510(7) . ?
C129 C130 1.546(9) . ?
C129 C131 1.528(8) . ?
C132 C133 1.526(7) . ?
C132 C134 1.513(8) . ?
C211 C212 1.418(7) . ?
C211 C216 1.402(7) . ?
C212 C213 1.392(7) . ?
C212 C217 1.513(7) . ?
C213 C214 1.380(8) . ?
C214 C215 1.380(8) . ?
C215 C216 1.388(7) . ?
C216 C220 1.536(7) . ?
C217 C218 1.525(8) . ?
C217 C219 1.536(8) . ?
C220 C221 1.519(7) . ?
C220 C222 1.522(8) . ?
C223 C224 1.409(7) . ?
C223 C228 1.415(7) . ?
C224 C225 1.393(9) . ?
C224 C229 1.528(9) . ?
C225 C226 1.365(10) . ?
C226 C227 1.378(9) . ?
C227 C228 1.394(7) . ?
C228 C232 1.503(8) . ?
C229 C230 1.526(9) . ?
C229 C231 1.523(9) . ?
C232 C233 1.534(8) . ?
C232 C234 1.528(7) . ?
C311 C312 1.413(7) . ?
C311 C316 1.411(7) . ?
C312 C313 1.396(7) . ?
C312 C317 1.506(7) . ?
C313 C314 1.382(9) . ?
C314 C315 1.363(9) . ?
C315 C316 1.401(8) . ?
C316 C320 1.517(8) . ?
C317 C318 1.536(7) . ?
C317 C319 1.527(7) . ?
C320 C321 1.527(9) . ?
C320 C322 1.544(9) . ?
C323 C324 1.416(7) . ?
C323 C328 1.403(7) . ?
C324 C325 1.388(7) . ?
C324 C329 1.529(7) . ?
C325 C326 1.383(8) . ?
C326 C327 1.374(8) . ?
C327 C328 1.399(7) . ?
C328 C332 1.515(7) . ?
C329 C330 1.546(8) . ?
C329 C331 1.518(8) . ?
C332 C333 1.522(8) . ?
C332 C334 1.526(7) . ?
C11S C12S 1.358(15) . ?
C11S C16S 1.356(15) . ?
C11S C17S 1.594(19) . ?
C12S C13S 1.364(15) . ?
C13S C14S 1.328(14) . ?
C14S C15S 1.549(16) . ?
C15S C16S 1.327(15) . ?
C21S C22S 1.33(3) . ?
C21S C24S 1.34(2) . ?
C22S C23S 1.57(4) . ?
C22S C24S 1.52(3) 3_565 ?
C37S C31S 1.5071 . ?
C31S C32S 1.3939 . ?
C31S C36S 1.3922 . ?
C32S C33S 1.3801 . ?
C33S C34S 1.3813 . ?
C34S C35S 1.3900 . ?
C35S C36S 1.3776 . ?
C47S C41S 1.5060 . ?
C41S C42S 1.3944 . ?
C41S C46S 1.3922 . ?
C42S C43S 1.3809 . ?
C43S C44S 1.3814 . ?
C44S C45S 1.3896 . ?
C45S C46S 1.3782 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N12 Eu1 N11 56.11(12) . . ?
N12 Eu1 N22 145.56(13) . . ?
N12 Eu1 N31 101.45(13) . . ?
N21 Eu1 N11 111.67(13) . . ?
N21 Eu1 N12 103.72(13) . . ?
N21 Eu1 N22 56.09(12) . . ?
N21 Eu1 N31 100.54(12) . . ?
N22 Eu1 N11 102.33(13) . . ?
N22 Eu1 N31 109.20(13) . . ?
N31 Eu1 N11 143.86(13) . . ?
N32 Eu1 N11 101.39(13) . . ?
N32 Eu1 N12 109.88(13) . . ?
N32 Eu1 N21 142.17(13) . . ?
N32 Eu1 N22 100.09(13) . . ?
N32 Eu1 N31 56.55(12) . . ?
C11 N11 Eu1 91.5(3) . . ?
C11 N11 C111 114.7(4) . . ?
C111 N11 Eu1 153.9(3) . . ?
C11 N12 Eu1 91.9(3) . . ?
C11 N12 C123 115.0(4) . . ?
C123 N12 Eu1 153.1(3) . . ?
C21 N21 Eu1 91.3(3) . . ?
C21 N21 C211 114.2(4) . . ?
C211 N21 Eu1 154.5(3) . . ?
C21 N22 Eu1 90.9(3) . . ?
C21 N22 C223 114.9(4) . . ?
C223 N22 Eu1 154.2(3) . . ?
C31 N31 Eu1 90.5(3) . . ?
C31 N31 C311 113.5(4) . . ?
C311 N31 Eu1 156.0(3) . . ?
C31 N32 Eu1 91.2(3) . . ?
C31 N32 C323 112.8(4) . . ?
C323 N32 Eu1 156.0(3) . . ?
N12 C11 N11 120.5(4) . . ?
N21 C21 N22 121.7(4) . . ?
N32 C31 N31 121.8(4) . . ?
C112 C111 N11 118.0(4) . . ?
C116 C111 N11 121.7(4) . . ?
C116 C111 C112 120.3(5) . . ?
C111 C112 C117 121.9(4) . . ?
C113 C112 C111 118.5(5) . . ?
C113 C112 C117 119.6(5) . . ?
C114 C113 C112 121.4(6) . . ?
C113 C114 C115 119.6(6) . . ?
C114 C115 C116 121.6(5) . . ?
C111 C116 C120 124.1(5) . . ?
C115 C116 C111 118.5(5) . . ?
C115 C116 C120 117.5(5) . . ?
C118 C117 C112 114.7(5) . . ?
C118 C117 C119 108.9(5) . . ?
C119 C117 C112 110.3(5) . . ?
C121 C120 C116 112.7(5) . . ?
C122 C120 C116 111.6(5) . . ?
C122 C120 C121 108.9(5) . . ?
C124 C123 N12 121.6(4) . . ?
C128 C123 N12 118.0(4) . . ?
C128 C123 C124 120.3(4) . . ?
C123 C124 C129 123.9(4) . . ?
C125 C124 C123 118.4(5) . . ?
C125 C124 C129 117.6(5) . . ?
C126 C125 C124 121.2(5) . . ?
C127 C126 C125 119.4(5) . . ?
C126 C127 C128 122.3(5) . . ?
C123 C128 C132 121.3(4) . . ?
C127 C128 C123 118.2(5) . . ?
C127 C128 C132 120.4(5) . . ?
C124 C129 C130 111.2(5) . . ?
C124 C129 C131 112.4(5) . . ?
C131 C129 C130 108.1(5) . . ?
C128 C132 C133 114.4(4) . . ?
C128 C132 C134 110.5(5) . . ?
C134 C132 C133 108.9(5) . . ?
C212 C211 N21 120.6(4) . . ?
C216 C211 N21 119.1(4) . . ?
C216 C211 C212 120.2(4) . . ?
C211 C212 C217 124.2(4) . . ?
C213 C212 C211 118.3(5) . . ?
C213 C212 C217 117.5(5) . . ?
C214 C213 C212 121.6(5) . . ?
C215 C214 C213 119.5(5) . . ?
C214 C215 C216 121.5(5) . . ?
C211 C216 C220 120.5(4) . . ?
C215 C216 C211 119.0(5) . . ?
C215 C216 C220 120.3(4) . . ?
C212 C217 C218 112.7(5) . . ?
C212 C217 C219 112.4(5) . . ?
C218 C217 C219 108.8(5) . . ?
C221 C220 C216 113.2(4) . . ?
C221 C220 C222 108.9(4) . . ?
C222 C220 C216 109.7(4) . . ?
C224 C223 N22 121.4(5) . . ?
C224 C223 C228 120.5(5) . . ?
C228 C223 N22 118.1(4) . . ?
C223 C224 C229 123.8(5) . . ?
C225 C224 C223 117.6(6) . . ?
C225 C224 C229 118.6(5) . . ?
C226 C225 C224 122.5(6) . . ?
C225 C226 C227 119.6(6) . . ?
C226 C227 C228 121.1(6) . . ?
C223 C228 C232 121.2(4) . . ?
C227 C228 C223 118.5(5) . . ?
C227 C228 C232 120.1(5) . . ?
C230 C229 C224 112.5(6) . . ?
C231 C229 C224 112.7(5) . . ?
C231 C229 C230 107.8(5) . . ?
C228 C232 C233 110.4(4) . . ?
C228 C232 C234 114.1(5) . . ?
C234 C232 C233 108.9(5) . . ?
C312 C311 N31 117.9(4) . . ?
C316 C311 N31 121.4(5) . . ?
C316 C311 C312 120.7(5) . . ?
C311 C312 C317 121.5(4) . . ?
C313 C312 C311 118.1(5) . . ?
C313 C312 C317 120.2(5) . . ?
C314 C313 C312 121.7(6) . . ?
C315 C314 C313 119.4(5) . . ?
C314 C315 C316 122.4(6) . . ?
C311 C316 C320 123.9(5) . . ?
C315 C316 C311 117.7(5) . . ?
C315 C316 C320 118.4(5) . . ?
C312 C317 C318 110.2(4) . . ?
C312 C317 C319 114.0(4) . . ?
C319 C317 C318 108.9(4) . . ?
C316 C320 C321 111.7(5) . . ?
C316 C320 C322 112.7(6) . . ?
C321 C320 C322 108.8(5) . . ?
C324 C323 N32 120.8(4) . . ?
C328 C323 N32 118.8(4) . . ?
C328 C323 C324 120.4(4) . . ?
C323 C324 C329 124.1(4) . . ?
C325 C324 C323 118.7(5) . . ?
C325 C324 C329 117.3(5) . . ?
C326 C325 C324 121.0(5) . . ?
C327 C326 C325 120.2(5) . . ?
C326 C327 C328 121.1(5) . . ?
C323 C328 C332 121.2(4) . . ?
C327 C328 C323 118.7(5) . . ?
C327 C328 C332 119.9(5) . . ?
C324 C329 C330 112.3(5) . . ?
C331 C329 C324 112.2(4) . . ?
C331 C329 C330 108.5(5) . . ?
C328 C332 C333 110.1(4) . . ?
C328 C332 C334 113.4(4) . . ?
C333 C332 C334 109.6(5) . . ?
C12S C11S C17S 123.3(13) . . ?
C16S C11S C12S 113.7(13) . . ?
C16S C11S C17S 122.9(13) . . ?
C11S C12S C13S 122.7(13) . . ?
C14S C13S C12S 126.6(12) . . ?
C13S C14S C15S 111.6(12) . . ?
C16S C15S C14S 117.1(12) . . ?
C15S C16S C11S 128.3(13) . . ?
C22S C21S C24S 134(2) . . ?
C21S C22S C23S 136(2) . . ?
C21S C22S C24S 103(2) . 3_565 ?
C24S C22S C23S 119.4(19) 3_565 . ?
C21S C24S C22S 122(2) . 3_565 ?
C32S C31S C37S 120.9 . . ?
C36S C31S C37S 121.1 . . ?
C36S C31S C32S 118.0 . . ?
C33S C32S C31S 120.8 . . ?
C32S C33S C34S 120.4 . . ?
C33S C34S C35S 119.7 . . ?
C36S C35S C34S 119.5 . . ?
C35S C36S C31S 121.6 . . ?
C42S C41S C47S 121.0 . . ?
C46S C41S C47S 121.1 . . ?
C46S C41S C42S 117.9 . . ?
C43S C42S C41S 120.8 . . ?
C42S C43S C44S 120.4 . . ?
C43S C44S C45S 119.7 . . ?
C46S C45S C44S 119.5 . . ?
C45S C46S C41S 121.6 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_kds103h
_database_code_depnum_ccdc_archive 'CCDC 2141233'
loop_
_audit_author_name
_audit_author_address
'Taisiya Sukhikh'
;NIIC SB RAS
Russia
;
_audit_update_record             
;
2022-01-11 deposited with the CCDC.	2022-05-24 downloaded from the CCDC.
;
_audit_creation_date             2020-08-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C58 H86 Eu N4 O2'
_chemical_formula_sum            'C58 H86 Eu N4 O2'
_chemical_formula_weight         1023.26
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Eu Eu -0.1578 3.6682 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.0671(7)
_cell_length_b                   12.7845(8)
_cell_length_c                   19.7004(12)
_cell_angle_alpha                84.194(2)
_cell_angle_beta                 86.763(2)
_cell_angle_gamma                64.066(2)
_cell_volume                     2718.9(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5561
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      23.45
_cell_measurement_theta_min      2.29
_shelx_estimated_absorpt_T_max   0.890
_shelx_estimated_absorpt_T_min   0.746
_exptl_absorpt_coefficient_mu    1.196
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6448
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2012/1 (Bruker,2012) was used for absorption correction. wR2(int) was 0.0600 before and 0.0457 after correction. The Ratio of minimum to maximum transmission is 0.8652. The λ/2 correction factor is 0.0015.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.250
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1082
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0429
_diffrn_reflns_av_unetI/netI     0.0762
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            22668
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.828
_diffrn_reflns_theta_min         1.778
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 8.33
_diffrn_detector_type            'Bruker APEXII CCD area detector'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_diffrn_special_details          ?
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_number         .
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8465
_reflns_number_total             10342
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.535
_refine_diff_density_min         -0.488
_refine_diff_density_rms         0.097
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     621
_refine_ls_number_reflns         10342
_refine_ls_number_restraints     33
_refine_ls_R_factor_all          0.0578
_refine_ls_R_factor_gt           0.0402
_refine_ls_restrained_S_all      1.018
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0262P)²+0.0280P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0687
_refine_ls_wR_factor_ref         0.0737
_refine_special_details          ?

# start Validation Reply Form
_vrf_PLAT230_kds103h             
;
PROBLEM: Hirshfeld Test Diff for O31 --C34 . 7.3 s.u.
RESPONSE: THF molecule shows higher disorder than in the model,
which was not resolved due to the proximity of alternative atomic positions.
;
# end Validation Reply Form
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O31-C31A \\sim O31-C31
 with sigma of 0.02
 C32A-C31A \\sim C32-C31
 with sigma of 0.02
 C33-C32 \\sim C33-C32A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C31A) \\sim Ueq, Uanis(C32A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 O31, C31A, C32A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O31, C31, C32
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(H33C)=Sof(H33D)=Sof(C32A)=Sof(H32C)=Sof(H32D)=Sof(C31A)=Sof(H31C)=
 Sof(H31D)=1-FVAR(1)
 Sof(C31)=Sof(H31A)=Sof(H31B)=Sof(C32)=Sof(H32A)=Sof(H32B)=Sof(H33A)=Sof(H33B)=
 FVAR(1)
6.a Ternary CH refined with riding coordinates:
 C117(H117), C120(H120), C128(H128), C131(H131), C217(H217), C220(H220),
 C229(H229), C232(H232)
6.b Secondary CH2 refined with riding coordinates:
 C31(H31A,H31B), C32(H32A,H32B), C33(H33A,H33B), C33(H33C,H33D), C34(H34A,
 H34B), C41(H41A,H41B), C42(H42A,H42B), C43(H43A,H43B), C44(H44A,H44B),
 C32A(H32C,H32D), C31A(H31C,H31D)
6.c Aromatic/amide H refined with riding coordinates:
 C01J(H01J), C11(H11), C21(H21), C113(H113), C114(H114), C115(H115),
 C125(H125), C126(H126), C213(H213), C214(H214), C215(H215), C225(H225),
 C226(H226), C227(H227)
6.d Idealised Me refined as rotating group:
 C118(H11A,H11B,H11C), C119(H11D,H11E,H11F), C121(H12A,H12B,H12C), C122(H12D,
 H12E,H12F), C129(H12G,H12H,H12I), C130(H13A,H13B,H13C), C132(H13D,H13E,H13F),
 C133(H13G,H13H,H13I), C218(H21A,H21B,H21C), C219(H21D,H21E,H21F), C221(H22A,
 H22B,H22C), C222(H22D,H22E,H22F), C230(H23A,H23B,H23C), C231(H23D,H23E,H23F),
 C233(H23G,H23H,H23I), C234(H23J,H23K,H23L)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Eu1 Eu 0.67313(2) 0.70411(2) 0.25970(2) 0.01857(6) Uani 1 1 d . . . . .
O31 O 0.4807(2) 0.8093(2) 0.33027(12) 0.0346(6) Uani 1 1 d D U . . .
O41 O 0.5564(2) 0.5800(2) 0.24562(13) 0.0381(7) Uani 1 1 d . . . . .
N11 N 0.8300(2) 0.5186(2) 0.31788(13) 0.0229(7) Uani 1 1 d . . . . .
N12 N 0.8271(3) 0.6859(2) 0.35239(14) 0.0240(7) Uani 1 1 d . . . . .
N21 N 0.6143(2) 0.7658(2) 0.13209(12) 0.0168(6) Uani 1 1 d . . . . .
N22 N 0.7238(2) 0.8466(2) 0.18082(13) 0.0192(6) Uani 1 1 d . . . . .
C01J C 0.8647(4) 0.8311(4) 0.4981(2) 0.0503(12) Uani 1 1 d . . . . .
H01J H 0.832235 0.848971 0.542729 0.060 Uiso 1 1 calc R . . . .
C11 C 0.8676(3) 0.5713(3) 0.35900(16) 0.0217(8) Uani 1 1 d . . . . .
H11 H 0.924601 0.526305 0.393843 0.026 Uiso 1 1 calc R . . . .
C21 C 0.6583(3) 0.8444(3) 0.12998(16) 0.0185(7) Uani 1 1 d . . . . .
H21 H 0.642607 0.899784 0.091506 0.022 Uiso 1 1 calc R . . . .
C31 C 0.4114(6) 0.9303(5) 0.3247(5) 0.047(2) Uani 0.738(15) 1 d D U P A 1
H31A H 0.405458 0.962242 0.276425 0.056 Uiso 0.738(15) 1 calc R . P A 1
H31B H 0.448914 0.968123 0.351182 0.056 Uiso 0.738(15) 1 calc R . P A 1
C32 C 0.2855(6) 0.9496(7) 0.3537(3) 0.045(2) Uani 0.738(15) 1 d D U P A 1
H32A H 0.238360 0.929855 0.321739 0.055 Uiso 0.738(15) 1 calc R . P A 1
H32B H 0.236749 1.030945 0.365439 0.055 Uiso 0.738(15) 1 calc R . P A 1
C33 C 0.3224(4) 0.8638(4) 0.4172(2) 0.0609(14) Uani 1 1 d D . . . .
H33A H 0.254929 0.842937 0.433537 0.073 Uiso 0.738(15) 1 calc R . P A 1
H33B H 0.346828 0.895435 0.454465 0.073 Uiso 0.738(15) 1 calc R . P A 1
H33C H 0.332865 0.871370 0.465623 0.073 Uiso 0.262(15) 1 calc R . P A 2
H33D H 0.243977 0.858270 0.412116 0.073 Uiso 0.262(15) 1 calc R . P A 2
C34 C 0.4328(4) 0.7588(4) 0.3899(2) 0.0546(12) Uani 1 1 d . . . . .
H34A H 0.496650 0.719871 0.425162 0.065 Uiso 1 1 calc R . . . .
H34B H 0.406382 0.701221 0.375546 0.065 Uiso 1 1 calc R . . . .
C41 C 0.6131(4) 0.4633(4) 0.2230(2) 0.0416(10) Uani 1 1 d . . . . .
H41A H 0.659193 0.405422 0.260518 0.050 Uiso 1 1 calc R . . . .
H41B H 0.670572 0.458520 0.184218 0.050 Uiso 1 1 calc R . . . .
C42 C 0.5083(4) 0.4411(4) 0.2013(2) 0.0491(12) Uani 1 1 d . . . . .
H42A H 0.471651 0.412254 0.240709 0.059 Uiso 1 1 calc R . . . .
H42B H 0.535363 0.384258 0.166309 0.059 Uiso 1 1 calc R . . . .
C43 C 0.4186(4) 0.5614(4) 0.1723(2) 0.0468(12) Uani 1 1 d . . . . .
H43A H 0.442098 0.579231 0.125103 0.056 Uiso 1 1 calc R . . . .
H43B H 0.333357 0.568997 0.172765 0.056 Uiso 1 1 calc R . . . .
C44 C 0.4319(3) 0.6388(4) 0.2208(2) 0.0417(11) Uani 1 1 d . . . . .
H44A H 0.416718 0.715774 0.196996 0.050 Uiso 1 1 calc R . . . .
H44B H 0.372102 0.651054 0.259188 0.050 Uiso 1 1 calc R . . . .
C111 C 0.8747(3) 0.3956(3) 0.32729(17) 0.0237(8) Uani 1 1 d . . . . .
C112 C 0.8169(3) 0.3445(3) 0.37460(17) 0.0267(8) Uani 1 1 d . . . . .
C113 C 0.8584(3) 0.2239(3) 0.37998(18) 0.0309(9) Uani 1 1 d . . . . .
H113 H 0.821621 0.188936 0.412983 0.037 Uiso 1 1 calc R . . . .
C114 C 0.9510(4) 0.1548(3) 0.33876(18) 0.0350(10) Uani 1 1 d . . . . .
H114 H 0.977314 0.072750 0.342537 0.042 Uiso 1 1 calc R . . . .
C115 C 1.0059(4) 0.2053(3) 0.29169(19) 0.0343(10) Uani 1 1 d . . . . .
H115 H 1.070076 0.156917 0.263059 0.041 Uiso 1 1 calc R . . . .
C116 C 0.9703(3) 0.3244(3) 0.28493(17) 0.0269(8) Uani 1 1 d . . . . .
C117 C 0.7109(3) 0.4196(3) 0.42031(18) 0.0358(10) Uani 1 1 d . . . . .
H117 H 0.684359 0.503071 0.402778 0.043 Uiso 1 1 calc R . . . .
C118 C 0.7536(4) 0.4056(4) 0.4928(2) 0.0611(14) Uani 1 1 d . . . . .
H11A H 0.776221 0.325363 0.512164 0.092 Uiso 1 1 calc GR . . . .
H11B H 0.686861 0.459927 0.520241 0.092 Uiso 1 1 calc GR . . . .
H11C H 0.825332 0.422535 0.492974 0.092 Uiso 1 1 calc GR . . . .
C119 C 0.5996(4) 0.3931(5) 0.4185(2) 0.0658(15) Uani 1 1 d . . . . .
H11D H 0.572122 0.404291 0.371374 0.099 Uiso 1 1 calc GR . . . .
H11E H 0.532729 0.445970 0.446537 0.099 Uiso 1 1 calc GR . . . .
H11F H 0.622504 0.312183 0.436552 0.099 Uiso 1 1 calc GR . . . .
C120 C 1.0300(3) 0.3772(3) 0.23071(19) 0.0364(10) Uani 1 1 d . . . . .
H120 H 0.997346 0.462245 0.237129 0.044 Uiso 1 1 calc R . . . .
C121 C 0.9944(4) 0.3666(4) 0.1595(2) 0.0545(13) Uani 1 1 d . . . . .
H12A H 1.027209 0.283998 0.151319 0.082 Uiso 1 1 calc GR . . . .
H12B H 1.028706 0.406115 0.125378 0.082 Uiso 1 1 calc GR . . . .
H12C H 0.904399 0.403028 0.156034 0.082 Uiso 1 1 calc GR . . . .
C122 C 1.1699(3) 0.3238(4) 0.2356(2) 0.0481(12) Uani 1 1 d . . . . .
H12D H 1.192550 0.331737 0.281099 0.072 Uiso 1 1 calc GR . . . .
H12E H 1.202321 0.364466 0.201108 0.072 Uiso 1 1 calc GR . . . .
H12F H 1.204667 0.240980 0.227579 0.072 Uiso 1 1 calc GR . . . .
C123 C 0.8723(3) 0.7414(3) 0.39543(17) 0.0269(8) Uani 1 1 d . . . . .
C124 C 0.9632(3) 0.7751(3) 0.36980(18) 0.0298(9) Uani 1 1 d . . . . .
C125 C 0.9997(4) 0.8389(3) 0.4089(2) 0.0406(10) Uani 1 1 d . . . . .
H125 H 1.060295 0.863141 0.391029 0.049 Uiso 1 1 calc R . . . .
C126 C 0.9503(4) 0.8677(4) 0.4726(2) 0.0513(12) Uani 1 1 d . . . . .
H126 H 0.975370 0.912286 0.498389 0.062 Uiso 1 1 calc R . . . .
C127 C 0.8231(4) 0.7684(3) 0.46112(18) 0.0356(10) Uani 1 1 d . . . . .
C128 C 1.0256(3) 0.7377(3) 0.30118(19) 0.0332(9) Uani 1 1 d . . . . .
H128 H 0.961833 0.738913 0.270389 0.040 Uiso 1 1 calc R . . . .
C129 C 1.0799(4) 0.8174(4) 0.2660(2) 0.0437(11) Uani 1 1 d . . . . .
H12G H 1.017349 0.898698 0.264343 0.066 Uiso 1 1 calc GR . . . .
H12H H 1.106234 0.795642 0.219450 0.066 Uiso 1 1 calc GR . . . .
H12I H 1.151036 0.809055 0.291632 0.066 Uiso 1 1 calc GR . . . .
C130 C 1.1267(4) 0.6120(3) 0.3094(2) 0.0418(10) Uani 1 1 d . . . . .
H13A H 1.190463 0.607943 0.339607 0.063 Uiso 1 1 calc GR . . . .
H13B H 1.163365 0.587796 0.264616 0.063 Uiso 1 1 calc GR . . . .
H13C H 1.090841 0.560026 0.329108 0.063 Uiso 1 1 calc GR . . . .
C131 C 0.7251(4) 0.7330(4) 0.4926(2) 0.0460(11) Uani 1 1 d . . . . .
H131 H 0.709482 0.686621 0.459657 0.055 Uiso 1 1 calc R . . . .
C132 C 0.7688(5) 0.6553(5) 0.5593(2) 0.0877(19) Uani 1 1 d . . . . .
H13D H 0.841846 0.583512 0.550056 0.132 Uiso 1 1 calc GR . . . .
H13E H 0.703016 0.635687 0.578661 0.132 Uiso 1 1 calc GR . . . .
H13F H 0.789580 0.697049 0.591743 0.132 Uiso 1 1 calc GR . . . .
C133 C 0.6046(4) 0.8400(5) 0.5034(3) 0.0808(18) Uani 1 1 d . . . . .
H13G H 0.616489 0.885968 0.536755 0.121 Uiso 1 1 calc GR . . . .
H13H H 0.541206 0.815090 0.520469 0.121 Uiso 1 1 calc GR . . . .
H13I H 0.578312 0.887729 0.460014 0.121 Uiso 1 1 calc GR . . . .
C211 C 0.5367(3) 0.7759(3) 0.07764(15) 0.0166(7) Uani 1 1 d . . . . .
C212 C 0.5773(3) 0.6842(3) 0.03380(16) 0.0190(7) Uani 1 1 d . . . . .
C213 C 0.5033(3) 0.6947(3) -0.02018(17) 0.0303(9) Uani 1 1 d . . . . .
H213 H 0.530542 0.634244 -0.050175 0.036 Uiso 1 1 calc R . . . .
C214 C 0.3915(3) 0.7899(3) -0.03173(19) 0.0338(9) Uani 1 1 d . . . . .
H214 H 0.343421 0.795853 -0.069739 0.041 Uiso 1 1 calc R . . . .
C215 C 0.3505(3) 0.8763(3) 0.01253(17) 0.0288(9) Uani 1 1 d . . . . .
H215 H 0.272317 0.940997 0.005375 0.035 Uiso 1 1 calc R . . . .
C216 C 0.4208(3) 0.8713(3) 0.06761(16) 0.0217(8) Uani 1 1 d . . . . .
C217 C 0.7014(3) 0.5798(3) 0.04322(17) 0.0241(8) Uani 1 1 d . . . . .
H217 H 0.726275 0.574395 0.091488 0.029 Uiso 1 1 calc R . . . .
C218 C 0.6988(3) 0.4641(3) 0.0320(2) 0.0367(10) Uani 1 1 d . . . . .
H21A H 0.631382 0.456989 0.059061 0.055 Uiso 1 1 calc GR . . . .
H21B H 0.777306 0.399105 0.046114 0.055 Uiso 1 1 calc GR . . . .
H21C H 0.685966 0.462167 -0.016491 0.055 Uiso 1 1 calc GR . . . .
C219 C 0.7999(3) 0.5959(3) -0.00296(19) 0.0373(10) Uani 1 1 d . . . . .
H21D H 0.778818 0.600532 -0.050826 0.056 Uiso 1 1 calc GR . . . .
H21E H 0.880078 0.529485 0.006271 0.056 Uiso 1 1 calc GR . . . .
H21F H 0.804000 0.668150 0.006086 0.056 Uiso 1 1 calc GR . . . .
C220 C 0.3687(3) 0.9687(3) 0.11577(17) 0.0243(8) Uani 1 1 d . . . . .
H220 H 0.428183 0.947472 0.153833 0.029 Uiso 1 1 calc R . . . .
C221 C 0.2448(3) 0.9804(3) 0.14707(19) 0.0368(10) Uani 1 1 d . . . . .
H22A H 0.184188 1.002912 0.110817 0.055 Uiso 1 1 calc GR . . . .
H22B H 0.215751 1.040168 0.179697 0.055 Uiso 1 1 calc GR . . . .
H22C H 0.255260 0.905411 0.170662 0.055 Uiso 1 1 calc GR . . . .
C222 C 0.3547(3) 1.0851(3) 0.08025(19) 0.0340(9) Uani 1 1 d . . . . .
H22D H 0.435032 1.077562 0.062308 0.051 Uiso 1 1 calc GR . . . .
H22E H 0.323278 1.144755 0.112976 0.051 Uiso 1 1 calc GR . . . .
H22F H 0.296791 1.107868 0.042597 0.051 Uiso 1 1 calc GR . . . .
C223 C 0.7804(3) 0.9246(3) 0.17094(16) 0.0221(8) Uani 1 1 d . . . . .
C224 C 0.8750(3) 0.9067(3) 0.12054(17) 0.0244(8) Uani 1 1 d . . . . .
C225 C 0.9262(3) 0.9850(3) 0.11240(19) 0.0320(9) Uani 1 1 d . . . . .
H225 H 0.987567 0.975498 0.078030 0.038 Uiso 1 1 calc R . . . .
C226 C 0.8905(3) 1.0770(3) 0.15296(19) 0.0344(10) Uani 1 1 d . . . . .
H226 H 0.926474 1.130221 0.146057 0.041 Uiso 1 1 calc R . . . .
C227 C 0.8023(3) 1.0910(3) 0.20355(19) 0.0303(9) Uani 1 1 d . . . . .
H227 H 0.778948 1.153520 0.231766 0.036 Uiso 1 1 calc R . . . .
C228 C 0.7467(3) 1.0150(3) 0.21400(17) 0.0242(8) Uani 1 1 d . . . . .
C229 C 0.9212(3) 0.8010(3) 0.07834(17) 0.0289(9) Uani 1 1 d . . . . .
H229 H 0.846489 0.795453 0.063055 0.035 Uiso 1 1 calc R . . . .
C230 C 0.9955(4) 0.6883(3) 0.1204(2) 0.0480(12) Uani 1 1 d . . . . .
H23A H 1.073259 0.687275 0.133293 0.072 Uiso 1 1 calc GR . . . .
H23B H 1.012977 0.622244 0.093475 0.072 Uiso 1 1 calc GR . . . .
H23C H 0.948609 0.682188 0.161591 0.072 Uiso 1 1 calc GR . . . .
C231 C 0.9930(4) 0.8117(4) 0.01417(19) 0.0435(11) Uani 1 1 d . . . . .
H23D H 0.943990 0.884973 -0.012866 0.065 Uiso 1 1 calc GR . . . .
H23E H 1.010843 0.745802 -0.012881 0.065 Uiso 1 1 calc GR . . . .
H23F H 1.070565 0.811361 0.026902 0.065 Uiso 1 1 calc GR . . . .
C232 C 0.6453(3) 1.0348(3) 0.26751(18) 0.0312(9) Uani 1 1 d . . . . .
H232 H 0.641115 0.958555 0.278766 0.037 Uiso 1 1 calc R . . . .
C233 C 0.5217(4) 1.1207(4) 0.2380(2) 0.0514(12) Uani 1 1 d . . . . .
H23G H 0.522549 1.196677 0.226153 0.077 Uiso 1 1 calc GR . . . .
H23H H 0.456351 1.129131 0.271914 0.077 Uiso 1 1 calc GR . . . .
H23I H 0.506537 1.091759 0.197012 0.077 Uiso 1 1 calc GR . . . .
C234 C 0.6681(4) 1.0733(4) 0.3340(2) 0.0471(11) Uani 1 1 d . . . . .
H23J H 0.748444 1.016932 0.352018 0.071 Uiso 1 1 calc GR . . . .
H23K H 0.603249 1.077133 0.367341 0.071 Uiso 1 1 calc GR . . . .
H23L H 0.667300 1.150456 0.325497 0.071 Uiso 1 1 calc GR . . . .
C32A C 0.328(3) 0.9670(18) 0.3694(11) 0.089(9) Uani 0.262(15) 1 d D U P A 2
H32C H 0.245149 1.032294 0.362214 0.107 Uiso 0.262(15) 1 calc R . P A 2
H32D H 0.382877 0.996212 0.387935 0.107 Uiso 0.262(15) 1 calc R . P A 2
C31A C 0.381(2) 0.908(2) 0.3036(11) 0.076(7) Uani 0.262(15) 1 d D U P A 2
H31C H 0.322401 0.887578 0.281539 0.091 Uiso 0.262(15) 1 calc R . P A 2
H31D H 0.407943 0.956417 0.270616 0.091 Uiso 0.262(15) 1 calc R . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Eu1 O31 2.533(2) . ?
Eu1 O41 2.581(2) . ?
Eu1 N11 2.508(3) . ?
Eu1 N12 2.600(3) . ?
Eu1 N21 2.599(3) . ?
Eu1 N22 2.530(3) . ?
O31 C31 1.396(6) . ?
O31 C34 1.492(5) . ?
O31 C31A 1.383(16) . ?
O41 C41 1.450(4) . ?
O41 C44 1.443(4) . ?
N11 C11 1.318(4) . ?
N11 C111 1.416(4) . ?
N12 C11 1.320(4) . ?
N12 C123 1.426(4) . ?
N21 C21 1.322(4) . ?
N21 C211 1.423(4) . ?
N22 C21 1.320(4) . ?
N22 C223 1.429(4) . ?
C01J C126 1.362(6) . ?
C01J C127 1.391(5) . ?
C31 C32 1.516(8) . ?
C32 C33 1.525(7) . ?
C33 C34 1.538(6) . ?
C33 C32A 1.566(17) . ?
C41 C42 1.503(5) . ?
C42 C43 1.517(6) . ?
C43 C44 1.505(5) . ?
C111 C112 1.408(5) . ?
C111 C116 1.408(5) . ?
C112 C113 1.392(5) . ?
C112 C117 1.529(5) . ?
C113 C114 1.367(5) . ?
C114 C115 1.378(5) . ?
C115 C116 1.383(5) . ?
C116 C120 1.520(5) . ?
C117 C118 1.512(5) . ?
C117 C119 1.524(6) . ?
C120 C121 1.526(5) . ?
C120 C122 1.523(5) . ?
C123 C124 1.397(5) . ?
C123 C127 1.404(5) . ?
C124 C125 1.388(5) . ?
C124 C128 1.524(5) . ?
C125 C126 1.372(6) . ?
C127 C131 1.522(5) . ?
C128 C129 1.530(5) . ?
C128 C130 1.533(5) . ?
C131 C132 1.531(6) . ?
C131 C133 1.522(6) . ?
C211 C212 1.420(4) . ?
C211 C216 1.404(4) . ?
C212 C213 1.386(4) . ?
C212 C217 1.513(5) . ?
C213 C214 1.376(5) . ?
C214 C215 1.376(5) . ?
C215 C216 1.394(5) . ?
C216 C220 1.528(4) . ?
C217 C218 1.532(5) . ?
C217 C219 1.529(5) . ?
C220 C221 1.536(4) . ?
C220 C222 1.521(5) . ?
C223 C224 1.425(4) . ?
C223 C228 1.403(5) . ?
C224 C225 1.381(5) . ?
C224 C229 1.531(5) . ?
C225 C226 1.384(5) . ?
C226 C227 1.382(5) . ?
C227 C228 1.397(5) . ?
C228 C232 1.520(5) . ?
C229 C230 1.510(5) . ?
C229 C231 1.521(5) . ?
C232 C233 1.518(5) . ?
C232 C234 1.525(5) . ?
C32A C31A 1.534(18) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O31 Eu1 O41 79.44(8) . . ?
O31 Eu1 N12 95.55(8) . . ?
O31 Eu1 N21 107.35(8) . . ?
O41 Eu1 N12 130.51(8) . . ?
O41 Eu1 N21 81.04(8) . . ?
N11 Eu1 O31 114.64(8) . . ?
N11 Eu1 O41 83.89(9) . . ?
N11 Eu1 N12 53.35(9) . . ?
N11 Eu1 N21 131.57(8) . . ?
N11 Eu1 N22 124.71(9) . . ?
N21 Eu1 N12 144.66(8) . . ?
N22 Eu1 O31 111.27(8) . . ?
N22 Eu1 O41 134.20(8) . . ?
N22 Eu1 N12 93.80(8) . . ?
N22 Eu1 N21 53.17(8) . . ?
C31 O31 Eu1 123.6(3) . . ?
C31 O31 C34 108.5(4) . . ?
C34 O31 Eu1 127.3(2) . . ?
C31A O31 Eu1 121.7(10) . . ?
C31A O31 C34 106.8(12) . . ?
C41 O41 Eu1 124.3(2) . . ?
C44 O41 Eu1 118.2(2) . . ?
C44 O41 C41 108.6(3) . . ?
C11 N11 Eu1 94.8(2) . . ?
C11 N11 C111 119.0(3) . . ?
C111 N11 Eu1 145.5(2) . . ?
C11 N12 Eu1 90.6(2) . . ?
C11 N12 C123 120.3(3) . . ?
C123 N12 Eu1 148.9(2) . . ?
C21 N21 Eu1 90.97(19) . . ?
C21 N21 C211 116.6(3) . . ?
C211 N21 Eu1 148.63(18) . . ?
C21 N22 Eu1 94.10(19) . . ?
C21 N22 C223 117.0(3) . . ?
C223 N22 Eu1 148.7(2) . . ?
C126 C01J C127 122.3(4) . . ?
N11 C11 N12 120.8(3) . . ?
N22 C21 N21 120.7(3) . . ?
O31 C31 C32 104.8(5) . . ?
C31 C32 C33 100.4(5) . . ?
C32 C33 C34 101.4(4) . . ?
C34 C33 C32A 101.1(11) . . ?
O31 C34 C33 104.9(3) . . ?
O41 C41 C42 105.5(3) . . ?
C41 C42 C43 102.1(3) . . ?
C44 C43 C42 101.8(3) . . ?
O41 C44 C43 106.7(3) . . ?
C112 C111 N11 120.4(3) . . ?
C116 C111 N11 119.9(3) . . ?
C116 C111 C112 119.5(3) . . ?
C111 C112 C117 120.9(3) . . ?
C113 C112 C111 119.1(3) . . ?
C113 C112 C117 120.0(3) . . ?
C114 C113 C112 121.4(3) . . ?
C113 C114 C115 119.4(4) . . ?
C114 C115 C116 121.9(3) . . ?
C111 C116 C120 120.9(3) . . ?
C115 C116 C111 118.8(3) . . ?
C115 C116 C120 120.3(3) . . ?
C118 C117 C112 110.7(3) . . ?
C118 C117 C119 110.6(3) . . ?
C119 C117 C112 112.4(3) . . ?
C116 C120 C121 110.6(3) . . ?
C116 C120 C122 113.4(3) . . ?
C122 C120 C121 109.6(3) . . ?
C124 C123 N12 118.7(3) . . ?
C124 C123 C127 119.5(3) . . ?
C127 C123 N12 121.6(3) . . ?
C123 C124 C128 120.3(3) . . ?
C125 C124 C123 119.2(3) . . ?
C125 C124 C128 120.5(3) . . ?
C126 C125 C124 121.7(4) . . ?
C01J C126 C125 118.7(4) . . ?
C01J C127 C123 118.5(4) . . ?
C01J C127 C131 119.1(3) . . ?
C123 C127 C131 122.4(3) . . ?
C124 C128 C129 114.2(3) . . ?
C124 C128 C130 110.3(3) . . ?
C129 C128 C130 109.4(3) . . ?
C127 C131 C132 111.6(4) . . ?
C133 C131 C127 110.9(4) . . ?
C133 C131 C132 111.1(4) . . ?
C212 C211 N21 118.2(3) . . ?
C216 C211 N21 122.1(3) . . ?
C216 C211 C212 119.7(3) . . ?
C211 C212 C217 121.1(3) . . ?
C213 C212 C211 118.5(3) . . ?
C213 C212 C217 120.3(3) . . ?
C214 C213 C212 122.1(3) . . ?
C215 C214 C213 119.1(3) . . ?
C214 C215 C216 121.6(3) . . ?
C211 C216 C220 122.0(3) . . ?
C215 C216 C211 118.9(3) . . ?
C215 C216 C220 119.0(3) . . ?
C212 C217 C218 113.3(3) . . ?
C212 C217 C219 111.3(3) . . ?
C219 C217 C218 109.8(3) . . ?
C216 C220 C221 111.1(3) . . ?
C222 C220 C216 111.9(3) . . ?
C222 C220 C221 110.2(3) . . ?
C224 C223 N22 120.3(3) . . ?
C228 C223 N22 119.2(3) . . ?
C228 C223 C224 120.4(3) . . ?
C223 C224 C229 120.6(3) . . ?
C225 C224 C223 118.3(3) . . ?
C225 C224 C229 121.1(3) . . ?
C224 C225 C226 121.8(3) . . ?
C227 C226 C225 119.6(3) . . ?
C226 C227 C228 121.2(3) . . ?
C223 C228 C232 120.5(3) . . ?
C227 C228 C223 118.6(3) . . ?
C227 C228 C232 120.7(3) . . ?
C230 C229 C224 112.1(3) . . ?
C230 C229 C231 110.0(3) . . ?
C231 C229 C224 114.1(3) . . ?
C228 C232 C234 114.2(3) . . ?
C233 C232 C228 110.1(3) . . ?
C233 C232 C234 110.8(3) . . ?
C31A C32A C33 101.3(17) . . ?
O31 C31A C32A 99.4(19) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_kds450_0m
_database_code_depnum_ccdc_archive 'CCDC 2141235'
loop_
_audit_author_name
_audit_author_address
'Taisiya Sukhikh'
;NIIC SB RAS
Russia
;
_audit_update_record             
;
2022-01-11 deposited with the CCDC.	2022-05-24 downloaded from the CCDC.
;
_audit_creation_date             2021-02-04
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2014/7
loop_
_audit_author_email
sukhikh@niic.nsc.ru
kolybalov@niic.nsc.ru
_chemical_name_common            ?
_chemical_name_systematic        
"bis(N,N'-bis(2,6-diisopropylphenyl)formamidinato-chloro-bis(tetrahydrofuran)-neodimium(iii) di-tetrahydrofuran solvate"
_chemical_formula_moiety         'C58 H86 Cl N4 Nd O2, 2(C4 H8 O)'
_chemical_formula_sum            'C66 H102 Cl N4 Nd O4'
_chemical_formula_weight         1195.20
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Nd Nd -0.1943 3.0179 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.7849(5)
_cell_length_b                   27.0152(13)
_cell_length_c                   21.9212(10)
_cell_angle_alpha                90
_cell_angle_beta                 94.8470(10)
_cell_angle_gamma                90
_cell_volume                     6364.0(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9996
_cell_measurement_temperature    150(4)
_cell_measurement_theta_max      25.05
_cell_measurement_theta_min      2.17
_shelx_estimated_absorpt_T_max   0.931
_shelx_estimated_absorpt_T_min   0.876
_exptl_absorpt_coefficient_mu    0.906
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6571
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0727 before and 0.0632 after correction.
The Ratio of minimum to maximum transmission is 0.8815.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light blue'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.247
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2540
_exptl_crystal_preparation       'Schlenk technique'
_exptl_crystal_recrystallization_method 'slow evaporation THF'
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0700
_diffrn_reflns_av_unetI/netI     0.0515
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            70871
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.419
_diffrn_reflns_theta_min         2.011
_diffrn_ambient_temperature      150(4)
_diffrn_detector                 PIXEL
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON III area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture diffractometer'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'Incoatec HELIOS multilayer mirrors'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Incoatec IuS3.0 microfocus X-ray tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10742
_reflns_number_total             13055
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.944
_refine_diff_density_min         -2.000
_refine_diff_density_rms         0.100
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     651
_refine_ls_number_reflns         13055
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0735
_refine_ls_R_factor_gt           0.0590
_refine_ls_restrained_S_all      1.107
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0402P)²+22.5872P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1287
_refine_ls_wR_factor_ref         0.1354
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C57-C56
 1.54 with sigma of 0.02
 C61-C60
 1.54 with sigma of 0.02
3.a Ternary CH refined with riding coordinates:
 C29(H29), C20(H20), C10(H10), C45(H45), C23(H23), C28(H28), C48(H48), C2(H2)
3.b Secondary CH2 refined with riding coordinates:
 C51(H51A,H51B), C58(H58A,H58B), C54(H54A,H54B), C52(H52A,H52B), C55(H55A,
 H55B), C53(H53A,H53B), C64(H64A,H64B), C57(H57A,H57B), C56(H56A,H56B),
 C65(H65A,H65B), C66(H66A,H66B), C63(H63A,H63B), C59(H59A,H59B), C62(H62A,H62B),
  C61(H61A,H61B), C60(H60A,H60B)
3.c Aromatic/amide H refined with riding coordinates:
 C13(H13), C43(H43), C38(H38), C42(H42), C41(H41), C33(H33), C18(H18), C7(H7),
 C5(H5), C16(H16), C6(H6), C17(H17), C35(H35), C34(H34)
3.d Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C31(H31A,H31B,H31C), C47(H47A,H47B,H47C), C1(H1A,H1B,
 H1C), C50(H50A,H50B,H50C), C11(H11A,H11B,H11C), C22(H22A,H22B,H22C), C3(H3A,
 H3B,H3C), C27(H27A,H27B,H27C), C21(H21A,H21B,H21C), C46(H46A,H46B,H46C),
 C49(H49A,H49B,H49C), C30(H30A,H30B,H30C), C26(H26A,H26B,H26C), C25(H25A,H25B,
 H25C), C24(H24A,H24B,H24C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Nd1 Nd 0.50738(2) 0.65386(2) 0.69176(2) 0.02396(8) Uani 1 1 d . . . . .
Cl1 Cl 0.74820(11) 0.63910(5) 0.68652(6) 0.0374(3) Uani 1 1 d . . . . .
O2 O 0.2878(3) 0.68624(14) 0.68608(17) 0.0394(8) Uani 1 1 d . . . . .
O1 O 0.5373(4) 0.72547(13) 0.62217(16) 0.0422(9) Uani 1 1 d . . . . .
N4 N 0.5372(3) 0.72196(14) 0.77164(17) 0.0260(8) Uani 1 1 d . . . . .
N3 N 0.5324(3) 0.64183(14) 0.80577(17) 0.0260(8) Uani 1 1 d . . . . .
N2 N 0.4116(3) 0.56909(14) 0.67487(18) 0.0272(8) Uani 1 1 d . . . . .
N1 N 0.4458(3) 0.61391(15) 0.58921(17) 0.0272(8) Uani 1 1 d . . . . .
C37 C 0.5669(5) 0.60756(18) 0.8538(2) 0.0322(11) Uani 1 1 d . . . . .
C40 C 0.4497(4) 0.79694(18) 0.8153(2) 0.0314(10) Uani 1 1 d . . . . .
C39 C 0.5445(4) 0.77331(17) 0.7861(2) 0.0274(10) Uani 1 1 d . . . . .
C13 C 0.4164(4) 0.57196(18) 0.6144(2) 0.0309(11) Uani 1 1 d . . . . .
H13 H 0.3985 0.5436 0.5896 0.037 Uiso 1 1 calc R U . . .
C32 C 0.6915(5) 0.60297(19) 0.8795(2) 0.0338(11) Uani 1 1 d . . . . .
C43 C 0.6516(5) 0.85156(18) 0.7817(2) 0.0360(11) Uani 1 1 d . . . . .
H43 H 0.7198 0.8705 0.7700 0.043 Uiso 1 1 calc R U . . .
C38 C 0.5517(4) 0.68966(17) 0.8168(2) 0.0265(10) Uani 1 1 d . . . . .
H38 H 0.5760 0.7006 0.8573 0.032 Uiso 1 1 calc R U . . .
C15 C 0.3580(5) 0.6338(2) 0.4848(2) 0.0372(12) Uani 1 1 d . . . . .
C42 C 0.5591(5) 0.87464(18) 0.8110(3) 0.0399(13) Uani 1 1 d . . . . .
H42 H 0.5641 0.9091 0.8197 0.048 Uiso 1 1 calc R U . . .
C44 C 0.6470(4) 0.80125(17) 0.7689(2) 0.0281(10) Uani 1 1 d . . . . .
C36 C 0.4739(5) 0.57669(19) 0.8747(2) 0.0368(12) Uani 1 1 d . . . . .
C29 C 0.7979(5) 0.6337(2) 0.8586(2) 0.0355(11) Uani 1 1 d . . . . .
H29 H 0.7638 0.6559 0.8247 0.043 Uiso 1 1 calc R U . . .
C41 C 0.4604(5) 0.84762(19) 0.8275(3) 0.0391(12) Uani 1 1 d . . . . .
H41 H 0.3972 0.8637 0.8478 0.047 Uiso 1 1 calc R U . . .
C4 C 0.4722(5) 0.49342(19) 0.7319(3) 0.0396(12) Uani 1 1 d . . . . .
C20 C 0.6736(5) 0.5752(2) 0.5395(3) 0.0432(14) Uani 1 1 d . . . . .
H20 H 0.6576 0.5807 0.5833 0.052 Uiso 1 1 calc R U . . .
C14 C 0.4558(4) 0.61423(19) 0.5241(2) 0.0330(11) Uani 1 1 d . . . . .
C8 C 0.2558(5) 0.50384(19) 0.6901(2) 0.0377(12) Uani 1 1 d . . . . .
C10 C 0.1485(5) 0.5321(2) 0.6571(3) 0.0399(12) Uani 1 1 d . . . . .
H10 H 0.1811 0.5641 0.6422 0.048 Uiso 1 1 calc R U . . .
C9 C 0.3794(5) 0.52217(18) 0.6987(2) 0.0347(11) Uani 1 1 d . . . . .
C12 C 0.0470(5) 0.5435(2) 0.6999(3) 0.0513(15) Uani 1 1 d . . . . .
H12A H -0.0200 0.5624 0.6776 0.077 Uiso 1 1 calc R U . . .
H12B H 0.0825 0.5631 0.7348 0.077 Uiso 1 1 calc R U . . .
H12C H 0.0134 0.5125 0.7148 0.077 Uiso 1 1 calc R U . . .
C31 C 0.8987(5) 0.6013(2) 0.8342(3) 0.0464(14) Uani 1 1 d . . . . .
H31A H 0.9391 0.5815 0.8677 0.070 Uiso 1 1 calc R U . . .
H31B H 0.9607 0.6223 0.8167 0.070 Uiso 1 1 calc R U . . .
H31C H 0.8608 0.5791 0.8024 0.070 Uiso 1 1 calc R U . . .
C45 C 0.7549(5) 0.77596(19) 0.7419(3) 0.0369(12) Uani 1 1 d . . . . .
H45 H 0.7215 0.7468 0.7177 0.044 Uiso 1 1 calc R U . . .
C23 C 0.2369(5) 0.6505(2) 0.5088(3) 0.0440(13) Uani 1 1 d . . . . .
H23 H 0.2531 0.6558 0.5539 0.053 Uiso 1 1 calc R U . . .
C19 C 0.5646(5) 0.5969(2) 0.4996(2) 0.0408(13) Uani 1 1 d . . . . .
C28 C 0.3391(5) 0.5829(2) 0.8500(3) 0.0418(13) Uani 1 1 d . . . . .
H28 H 0.3381 0.5910 0.8054 0.050 Uiso 1 1 calc R U . . .
C33 C 0.7180(6) 0.5685(2) 0.9258(3) 0.0468(14) Uani 1 1 d . . . . .
H33 H 0.8009 0.5657 0.9438 0.056 Uiso 1 1 calc R U . . .
C48 C 0.3368(5) 0.7694(2) 0.8346(3) 0.0390(12) Uani 1 1 d . . . . .
H48 H 0.3384 0.7353 0.8169 0.047 Uiso 1 1 calc R U . . .
C51 C 0.5030(7) 0.7772(2) 0.6228(3) 0.0539(16) Uani 1 1 d . . . . .
H51A H 0.5729 0.7976 0.6410 0.065 Uiso 1 1 calc R U . . .
H51B H 0.4300 0.7823 0.6466 0.065 Uiso 1 1 calc R U . . .
C18 C 0.5718(5) 0.5989(3) 0.4364(3) 0.0528(16) Uani 1 1 d . . . . .
H18 H 0.6443 0.5869 0.4195 0.063 Uiso 1 1 calc R U . . .
C2 C 0.6063(5) 0.5108(2) 0.7393(3) 0.0455(14) Uani 1 1 d . . . . .
H2 H 0.6060 0.5475 0.7449 0.055 Uiso 1 1 calc R U . . .
C7 C 0.2299(6) 0.4576(2) 0.7142(3) 0.0500(15) Uani 1 1 d . . . . .
H7 H 0.1471 0.4454 0.7090 0.060 Uiso 1 1 calc R U . . .
C47 C 0.8451(5) 0.7570(2) 0.7937(3) 0.0544(17) Uani 1 1 d . . . . .
H47A H 0.9055 0.7347 0.7772 0.082 Uiso 1 1 calc R U . . .
H47B H 0.7989 0.7391 0.8234 0.082 Uiso 1 1 calc R U . . .
H47C H 0.8890 0.7850 0.8141 0.082 Uiso 1 1 calc R U . . .
C58 C 0.1971(5) 0.6610(2) 0.7189(3) 0.0526(15) Uani 1 1 d . . . . .
H58A H 0.2001 0.6728 0.7618 0.063 Uiso 1 1 calc R U . . .
H58B H 0.2115 0.6248 0.7189 0.063 Uiso 1 1 calc R U . . .
C5 C 0.4402(6) 0.4476(2) 0.7540(3) 0.0510(15) Uani 1 1 d . . . . .
H5 H 0.5022 0.4281 0.7759 0.061 Uiso 1 1 calc R U . . .
C1 C 0.6714(6) 0.4995(2) 0.6820(3) 0.0602(18) Uani 1 1 d . . . . .
H1A H 0.7521 0.5165 0.6843 0.090 Uiso 1 1 calc R U . . .
H1B H 0.6199 0.5111 0.6459 0.090 Uiso 1 1 calc R U . . .
H1C H 0.6844 0.4637 0.6789 0.090 Uiso 1 1 calc R U . . .
C50 C 0.2130(5) 0.7934(2) 0.8112(4) 0.0596(18) Uani 1 1 d . . . . .
H50A H 0.1441 0.7719 0.8207 0.089 Uiso 1 1 calc R U . . .
H50B H 0.2109 0.7981 0.7668 0.089 Uiso 1 1 calc R U . . .
H50C H 0.2050 0.8256 0.8312 0.089 Uiso 1 1 calc R U . . .
C11 C 0.0903(6) 0.5031(2) 0.6019(3) 0.0507(15) Uani 1 1 d . . . . .
H11A H 0.0588 0.4713 0.6156 0.076 Uiso 1 1 calc R U . . .
H11B H 0.1535 0.4972 0.5731 0.076 Uiso 1 1 calc R U . . .
H11C H 0.0216 0.5222 0.5815 0.076 Uiso 1 1 calc R U . . .
C22 C 0.6824(6) 0.5190(2) 0.5291(3) 0.0587(18) Uani 1 1 d . . . . .
H22A H 0.6081 0.5028 0.5426 0.088 Uiso 1 1 calc R U . . .
H22B H 0.7565 0.5060 0.5527 0.088 Uiso 1 1 calc R U . . .
H22C H 0.6881 0.5124 0.4855 0.088 Uiso 1 1 calc R U . . .
C3 C 0.6807(6) 0.4881(2) 0.7946(3) 0.0592(17) Uani 1 1 d . . . . .
H3A H 0.6909 0.4526 0.7879 0.089 Uiso 1 1 calc R U . . .
H3B H 0.6363 0.4934 0.8313 0.089 Uiso 1 1 calc R U . . .
H3C H 0.7627 0.5039 0.8002 0.089 Uiso 1 1 calc R U . . .
C27 C 0.2809(5) 0.6264(2) 0.8816(3) 0.0515(15) Uani 1 1 d . . . . .
H27A H 0.1942 0.6304 0.8650 0.077 Uiso 1 1 calc R U . . .
H27B H 0.3274 0.6567 0.8743 0.077 Uiso 1 1 calc R U . . .
H27C H 0.2836 0.6200 0.9257 0.077 Uiso 1 1 calc R U . . .
C16 C 0.3703(6) 0.6353(3) 0.4225(3) 0.0525(16) Uani 1 1 d . . . . .
H16 H 0.3045 0.6485 0.3958 0.063 Uiso 1 1 calc R U . . .
C6 C 0.3193(6) 0.4294(2) 0.7449(3) 0.0574(17) Uani 1 1 d . . . . .
H6 H 0.2994 0.3977 0.7599 0.069 Uiso 1 1 calc R U . . .
C21 C 0.7972(5) 0.6000(3) 0.5287(3) 0.0553(17) Uani 1 1 d . . . . .
H21A H 0.8167 0.5940 0.4864 0.083 Uiso 1 1 calc R U . . .
H21B H 0.8635 0.5862 0.5570 0.083 Uiso 1 1 calc R U . . .
H21C H 0.7908 0.6357 0.5356 0.083 Uiso 1 1 calc R U . . .
C46 C 0.8248(6) 0.8089(2) 0.6993(3) 0.0577(17) Uani 1 1 d . . . . .
H46A H 0.8689 0.8350 0.7233 0.087 Uiso 1 1 calc R U . . .
H46B H 0.7653 0.8238 0.6684 0.087 Uiso 1 1 calc R U . . .
H46C H 0.8849 0.7888 0.6790 0.087 Uiso 1 1 calc R U . . .
C17 C 0.4759(6) 0.6180(3) 0.3981(3) 0.0598(18) Uani 1 1 d . . . . .
H17 H 0.4824 0.6192 0.3552 0.072 Uiso 1 1 calc R U . . .
C35 C 0.5075(6) 0.5423(2) 0.9208(3) 0.0514(15) Uani 1 1 d . . . . .
H35 H 0.4456 0.5211 0.9347 0.062 Uiso 1 1 calc R U . . .
C34 C 0.6280(6) 0.5386(2) 0.9463(3) 0.0564(17) Uani 1 1 d . . . . .
H34 H 0.6487 0.5153 0.9780 0.068 Uiso 1 1 calc R U . . .
C49 C 0.3425(7) 0.7643(3) 0.9044(3) 0.0626(18) Uani 1 1 d . . . . .
H49A H 0.3459 0.7972 0.9232 0.094 Uiso 1 1 calc R U . . .
H49B H 0.4170 0.7455 0.9189 0.094 Uiso 1 1 calc R U . . .
H49C H 0.2682 0.7468 0.9158 0.094 Uiso 1 1 calc R U . . .
C30 C 0.8542(6) 0.6662(2) 0.9108(3) 0.0535(16) Uani 1 1 d . . . . .
H30A H 0.7909 0.6892 0.9234 0.080 Uiso 1 1 calc R U . . .
H30B H 0.9243 0.6850 0.8969 0.080 Uiso 1 1 calc R U . . .
H30C H 0.8836 0.6453 0.9456 0.080 Uiso 1 1 calc R U . . .
C26 C 0.2603(6) 0.5365(2) 0.8560(3) 0.0570(17) Uani 1 1 d . . . . .
H26A H 0.2519 0.5298 0.8994 0.085 Uiso 1 1 calc R U . . .
H26B H 0.3008 0.5082 0.8378 0.085 Uiso 1 1 calc R U . . .
H26C H 0.1777 0.5415 0.8347 0.085 Uiso 1 1 calc R U . . .
C25 C 0.1398(6) 0.6094(3) 0.4992(4) 0.0648(19) Uani 1 1 d . . . . .
H25A H 0.0642 0.6191 0.5180 0.097 Uiso 1 1 calc R U . . .
H25B H 0.1729 0.5788 0.5183 0.097 Uiso 1 1 calc R U . . .
H25C H 0.1200 0.6040 0.4553 0.097 Uiso 1 1 calc R U . . .
C54 C 0.6134(7) 0.7205(3) 0.5713(3) 0.0588(17) Uani 1 1 d . . . . .
H54A H 0.6092 0.6863 0.5550 0.071 Uiso 1 1 calc R U . . .
H54B H 0.7012 0.7286 0.5841 0.071 Uiso 1 1 calc R U . . .
C52 C 0.4726(9) 0.7905(3) 0.5576(3) 0.079(2) Uani 1 1 d . . . . .
H52A H 0.4904 0.8259 0.5501 0.095 Uiso 1 1 calc R U . . .
H52B H 0.3842 0.7837 0.5445 0.095 Uiso 1 1 calc R U . . .
C55 C 0.2275(7) 0.7259(3) 0.6518(4) 0.075(2) Uani 1 1 d . . . . .
H55A H 0.2557 0.7273 0.6100 0.090 Uiso 1 1 calc R U . . .
H55B H 0.2462 0.7580 0.6723 0.090 Uiso 1 1 calc R U . . .
C24 C 0.1875(7) 0.6987(3) 0.4807(3) 0.0656(19) Uani 1 1 d . . . . .
H24A H 0.1635 0.6938 0.4370 0.098 Uiso 1 1 calc R U . . .
H24B H 0.2523 0.7242 0.4858 0.098 Uiso 1 1 calc R U . . .
H24C H 0.1147 0.7094 0.5013 0.098 Uiso 1 1 calc R U . . .
C53 C 0.5599(9) 0.7565(3) 0.5242(3) 0.089(3) Uani 1 1 d . . . . .
H53A H 0.5129 0.7388 0.4901 0.107 Uiso 1 1 calc R U . . .
H53B H 0.6269 0.7760 0.5075 0.107 Uiso 1 1 calc R U . . .
O4 O 0.1413(10) 0.8195(4) 0.5665(5) 0.164(3) Uiso 1 1 d . . . . .
C64 C 0.0504(14) 0.8889(6) 0.5903(7) 0.164(5) Uiso 1 1 d . . . . .
H64A H 0.0827 0.9180 0.5694 0.197 Uiso 1 1 calc R U . . .
H64B H 0.0133 0.9005 0.6275 0.197 Uiso 1 1 calc R U . . .
C57 C 0.0770(7) 0.6734(4) 0.6855(6) 0.134(5) Uani 1 1 d D . . . .
H57A H 0.0476 0.6452 0.6594 0.161 Uiso 1 1 calc R U . . .
H57B H 0.0143 0.6801 0.7149 0.161 Uiso 1 1 calc R U . . .
C56 C 0.0906(7) 0.7150(5) 0.6493(5) 0.130(5) Uani 1 1 d D . . . .
H56A H 0.0452 0.7434 0.6651 0.156 Uiso 1 1 calc R U . . .
H56B H 0.0573 0.7084 0.6066 0.156 Uiso 1 1 calc R U . . .
C65 C -0.0427(14) 0.8650(5) 0.5506(7) 0.156(5) Uiso 1 1 d . . . . .
H65A H -0.0782 0.8876 0.5181 0.188 Uiso 1 1 calc R U . . .
H65B H -0.1105 0.8514 0.5734 0.188 Uiso 1 1 calc R U . . .
C66 C 0.0310(12) 0.8260(5) 0.5260(6) 0.136(4) Uiso 1 1 d . . . . .
H66A H -0.0173 0.7948 0.5227 0.163 Uiso 1 1 calc R U . . .
H66B H 0.0536 0.8352 0.4846 0.163 Uiso 1 1 calc R U . . .
C63 C 0.1475(18) 0.8565(7) 0.6068(9) 0.202(7) Uiso 1 1 d . . . . .
H63A H 0.2283 0.8738 0.6065 0.242 Uiso 1 1 calc R U . . .
H63B H 0.1399 0.8435 0.6486 0.242 Uiso 1 1 calc R U . . .
O3 O 0.6245(15) 0.9056(6) 0.6094(8) 0.256(6) Uiso 1 1 d . . . . .
C59 C 0.5117(17) 0.9284(7) 0.6392(8) 0.192(7) Uiso 1 1 d . . . . .
H59A H 0.4601 0.9030 0.6576 0.231 Uiso 1 1 calc R U . . .
H59B H 0.5371 0.9541 0.6699 0.231 Uiso 1 1 calc R U . . .
C62 C 0.6097(17) 0.9304(7) 0.5472(9) 0.197(7) Uiso 1 1 d . . . . .
H62A H 0.6399 0.9650 0.5501 0.236 Uiso 1 1 calc R U . . .
H62B H 0.6572 0.9124 0.5175 0.236 Uiso 1 1 calc R U . . .
C61 C 0.4865(15) 0.9292(6) 0.5295(7) 0.171(6) Uiso 1 1 d D . . . .
H61A H 0.4546 0.8954 0.5208 0.206 Uiso 1 1 calc R U . . .
H61B H 0.4623 0.9516 0.4948 0.206 Uiso 1 1 calc R U . . .
C60 C 0.455(2) 0.9479(8) 0.5866(9) 0.234(9) Uiso 1 1 d D . . . .
H60A H 0.4712 0.9840 0.5871 0.281 Uiso 1 1 calc R U . . .
H60B H 0.3638 0.9436 0.5882 0.281 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Nd1 Cl1 2.6397(12) . ?
Nd1 O2 2.518(3) . ?
Nd1 O1 2.501(4) . ?
Nd1 N4 2.541(4) . ?
Nd1 N3 2.512(4) . ?
Nd1 N2 2.527(4) . ?
Nd1 N1 2.531(4) . ?
O2 C58 1.434(7) . ?
O2 C55 1.433(7) . ?
O1 C51 1.447(7) . ?
O1 C54 1.445(7) . ?
N4 C39 1.424(6) . ?
N4 C38 1.320(6) . ?
N3 C37 1.428(6) . ?
N3 C38 1.328(6) . ?
N2 C13 1.333(6) . ?
N2 C9 1.425(6) . ?
N1 C13 1.312(6) . ?
N1 C14 1.440(6) . ?
C37 C32 1.418(7) . ?
C37 C36 1.410(7) . ?
C40 C39 1.404(7) . ?
C40 C41 1.398(7) . ?
C40 C48 1.518(7) . ?
C39 C44 1.416(7) . ?
C13 H13 0.9500 . ?
C32 C29 1.518(7) . ?
C32 C33 1.390(7) . ?
C43 H43 0.9500 . ?
C43 C42 1.381(7) . ?
C43 C44 1.388(7) . ?
C38 H38 0.9500 . ?
C15 C14 1.407(7) . ?
C15 C23 1.516(7) . ?
C15 C16 1.386(8) . ?
C42 H42 0.9500 . ?
C42 C41 1.363(8) . ?
C44 C45 1.513(7) . ?
C36 C28 1.517(8) . ?
C36 C35 1.397(7) . ?
C29 H29 1.0000 . ?
C29 C31 1.528(7) . ?
C29 C30 1.526(7) . ?
C41 H41 0.9500 . ?
C4 C9 1.418(8) . ?
C4 C2 1.517(7) . ?
C4 C5 1.382(8) . ?
C20 H20 1.0000 . ?
C20 C19 1.522(8) . ?
C20 C22 1.540(8) . ?
C20 C21 1.529(7) . ?
C14 C19 1.411(7) . ?
C8 C10 1.519(8) . ?
C8 C9 1.420(7) . ?
C8 C7 1.393(8) . ?
C10 H10 1.0000 . ?
C10 C12 1.532(7) . ?
C10 C11 1.532(7) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C45 H45 1.0000 . ?
C45 C47 1.521(8) . ?
C45 C46 1.532(8) . ?
C23 H23 1.0000 . ?
C23 C25 1.527(8) . ?
C23 C24 1.519(8) . ?
C19 C18 1.396(8) . ?
C28 H28 1.0000 . ?
C28 C27 1.525(8) . ?
C28 C26 1.527(8) . ?
C33 H33 0.9500 . ?
C33 C34 1.367(8) . ?
C48 H48 1.0000 . ?
C48 C50 1.533(7) . ?
C48 C49 1.532(8) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C52 1.483(9) . ?
C18 H18 0.9500 . ?
C18 C17 1.375(9) . ?
C2 H2 1.0000 . ?
C2 C1 1.520(9) . ?
C2 C3 1.525(9) . ?
C7 H7 0.9500 . ?
C7 C6 1.361(9) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C58 C57 1.472(9) . ?
C5 H5 0.9500 . ?
C5 C6 1.392(9) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C16 H16 0.9500 . ?
C16 C17 1.379(9) . ?
C6 H6 0.9500 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C17 H17 0.9500 . ?
C35 H35 0.9500 . ?
C35 C34 1.376(9) . ?
C34 H34 0.9500 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54 C53 1.498(10) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C53 1.544(12) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C56 1.502(11) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
O4 C66 1.434(14) . ?
O4 C63 1.332(18) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C64 C65 1.427(17) . ?
C64 C63 1.389(19) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C57 C56 1.389(11) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C65 C66 1.450(16) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
O3 C59 1.557(19) . ?
O3 C62 1.516(19) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C59 C60 1.36(2) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C62 C61 1.353(19) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C61 C60 1.418(15) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Nd1 Cl1 167.19(9) . . ?
O2 Nd1 N4 81.15(12) . . ?
O2 Nd1 N2 86.36(12) . . ?
O2 Nd1 N1 85.94(12) . . ?
O1 Nd1 Cl1 84.97(10) . . ?
O1 Nd1 O2 82.55(13) . . ?
O1 Nd1 N4 81.08(12) . . ?
O1 Nd1 N3 134.29(12) . . ?
O1 Nd1 N2 133.14(12) . . ?
O1 Nd1 N1 79.97(12) . . ?
N4 Nd1 Cl1 94.11(9) . . ?
N3 Nd1 Cl1 90.02(9) . . ?
N3 Nd1 O2 96.64(12) . . ?
N3 Nd1 N4 53.95(12) . . ?
N3 Nd1 N2 92.10(12) . . ?
N3 Nd1 N1 145.74(12) . . ?
N2 Nd1 Cl1 104.37(9) . . ?
N2 Nd1 N4 141.57(12) . . ?
N2 Nd1 N1 53.85(12) . . ?
N1 Nd1 Cl1 94.71(9) . . ?
N1 Nd1 N4 158.28(12) . . ?
C58 O2 Nd1 119.2(3) . . ?
C55 O2 Nd1 132.0(4) . . ?
C55 O2 C58 108.6(4) . . ?
C51 O1 Nd1 134.1(3) . . ?
C54 O1 Nd1 120.6(3) . . ?
C54 O1 C51 105.0(4) . . ?
C39 N4 Nd1 149.3(3) . . ?
C38 N4 Nd1 92.2(3) . . ?
C38 N4 C39 118.4(4) . . ?
C37 N3 Nd1 144.8(3) . . ?
C38 N3 Nd1 93.3(3) . . ?
C38 N3 C37 118.0(4) . . ?
C13 N2 Nd1 92.5(3) . . ?
C13 N2 C9 116.6(4) . . ?
C9 N2 Nd1 149.5(3) . . ?
C13 N1 Nd1 92.8(3) . . ?
C13 N1 C14 117.6(4) . . ?
C14 N1 Nd1 147.3(3) . . ?
C32 C37 N3 121.9(4) . . ?
C36 C37 N3 118.3(4) . . ?
C36 C37 C32 119.7(5) . . ?
C39 C40 C48 122.4(4) . . ?
C41 C40 C39 118.8(5) . . ?
C41 C40 C48 118.8(4) . . ?
C40 C39 N4 121.0(4) . . ?
C40 C39 C44 119.6(4) . . ?
C44 C39 N4 119.3(4) . . ?
N2 C13 H13 120.0 . . ?
N1 C13 N2 120.0(4) . . ?
N1 C13 H13 120.0 . . ?
C37 C32 C29 123.2(4) . . ?
C33 C32 C37 118.5(5) . . ?
C33 C32 C29 118.2(5) . . ?
C42 C43 H43 119.3 . . ?
C42 C43 C44 121.4(5) . . ?
C44 C43 H43 119.3 . . ?
N4 C38 N3 120.0(4) . . ?
N4 C38 H38 120.0 . . ?
N3 C38 H38 120.0 . . ?
C14 C15 C23 121.5(5) . . ?
C16 C15 C14 119.0(5) . . ?
C16 C15 C23 119.4(5) . . ?
C43 C42 H42 120.3 . . ?
C41 C42 C43 119.5(5) . . ?
C41 C42 H42 120.3 . . ?
C39 C44 C45 120.5(4) . . ?
C43 C44 C39 118.9(4) . . ?
C43 C44 C45 120.4(4) . . ?
C37 C36 C28 120.3(5) . . ?
C35 C36 C37 118.6(5) . . ?
C35 C36 C28 120.9(5) . . ?
C32 C29 H29 108.1 . . ?
C32 C29 C31 111.7(4) . . ?
C32 C29 C30 110.6(5) . . ?
C31 C29 H29 108.1 . . ?
C30 C29 H29 108.1 . . ?
C30 C29 C31 110.1(5) . . ?
C40 C41 H41 119.1 . . ?
C42 C41 C40 121.8(5) . . ?
C42 C41 H41 119.1 . . ?
C9 C4 C2 120.7(5) . . ?
C5 C4 C9 118.9(5) . . ?
C5 C4 C2 120.3(5) . . ?
C19 C20 H20 107.9 . . ?
C19 C20 C22 110.4(5) . . ?
C19 C20 C21 112.5(5) . . ?
C22 C20 H20 107.9 . . ?
C21 C20 H20 107.9 . . ?
C21 C20 C22 110.1(5) . . ?
C15 C14 N1 119.6(4) . . ?
C15 C14 C19 119.8(5) . . ?
C19 C14 N1 120.6(4) . . ?
C9 C8 C10 123.9(5) . . ?
C7 C8 C10 117.5(5) . . ?
C7 C8 C9 118.6(5) . . ?
C8 C10 H10 108.4 . . ?
C8 C10 C12 111.4(5) . . ?
C8 C10 C11 111.4(5) . . ?
C12 C10 H10 108.4 . . ?
C11 C10 H10 108.4 . . ?
C11 C10 C12 108.8(4) . . ?
C4 C9 N2 119.5(4) . . ?
C4 C9 C8 119.4(5) . . ?
C8 C9 N2 121.1(5) . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C44 C45 H45 108.0 . . ?
C44 C45 C47 108.9(4) . . ?
C44 C45 C46 114.3(4) . . ?
C47 C45 H45 108.0 . . ?
C47 C45 C46 109.5(5) . . ?
C46 C45 H45 108.0 . . ?
C15 C23 H23 107.6 . . ?
C15 C23 C25 109.7(5) . . ?
C15 C23 C24 113.4(5) . . ?
C25 C23 H23 107.6 . . ?
C24 C23 H23 107.6 . . ?
C24 C23 C25 110.8(5) . . ?
C14 C19 C20 122.4(5) . . ?
C18 C19 C20 118.8(5) . . ?
C18 C19 C14 118.8(5) . . ?
C36 C28 H28 107.7 . . ?
C36 C28 C27 110.0(5) . . ?
C36 C28 C26 113.6(5) . . ?
C27 C28 H28 107.7 . . ?
C27 C28 C26 109.9(5) . . ?
C26 C28 H28 107.7 . . ?
C32 C33 H33 119.0 . . ?
C34 C33 C32 121.9(5) . . ?
C34 C33 H33 119.0 . . ?
C40 C48 H48 107.6 . . ?
C40 C48 C50 113.3(5) . . ?
C40 C48 C49 111.0(5) . . ?
C50 C48 H48 107.6 . . ?
C49 C48 H48 107.6 . . ?
C49 C48 C50 109.4(5) . . ?
O1 C51 H51A 110.7 . . ?
O1 C51 H51B 110.7 . . ?
O1 C51 C52 105.2(5) . . ?
H51A C51 H51B 108.8 . . ?
C52 C51 H51A 110.7 . . ?
C52 C51 H51B 110.7 . . ?
C19 C18 H18 119.4 . . ?
C17 C18 C19 121.3(6) . . ?
C17 C18 H18 119.4 . . ?
C4 C2 H2 107.9 . . ?
C4 C2 C1 110.7(5) . . ?
C4 C2 C3 113.1(5) . . ?
C1 C2 H2 107.9 . . ?
C1 C2 C3 109.1(5) . . ?
C3 C2 H2 107.9 . . ?
C8 C7 H7 118.9 . . ?
C6 C7 C8 122.2(5) . . ?
C6 C7 H7 118.9 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
O2 C58 H58A 110.9 . . ?
O2 C58 H58B 110.9 . . ?
O2 C58 C57 104.5(6) . . ?
H58A C58 H58B 108.9 . . ?
C57 C58 H58A 110.9 . . ?
C57 C58 H58B 110.9 . . ?
C4 C5 H5 119.2 . . ?
C4 C5 C6 121.7(6) . . ?
C6 C5 H5 119.2 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C48 C50 H50A 109.5 . . ?
C48 C50 H50B 109.5 . . ?
C48 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C28 C27 H27A 109.5 . . ?
C28 C27 H27B 109.5 . . ?
C28 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C15 C16 H16 119.2 . . ?
C17 C16 C15 121.6(6) . . ?
C17 C16 H16 119.2 . . ?
C7 C6 C5 119.2(6) . . ?
C7 C6 H6 120.4 . . ?
C5 C6 H6 120.4 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C18 C17 C16 119.6(6) . . ?
C18 C17 H17 120.2 . . ?
C16 C17 H17 120.2 . . ?
C36 C35 H35 119.3 . . ?
C34 C35 C36 121.5(6) . . ?
C34 C35 H35 119.3 . . ?
C33 C34 C35 119.7(5) . . ?
C33 C34 H34 120.2 . . ?
C35 C34 H34 120.2 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C26 H26A 109.5 . . ?
C28 C26 H26B 109.5 . . ?
C28 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O1 C54 H54A 110.7 . . ?
O1 C54 H54B 110.7 . . ?
O1 C54 C53 105.1(6) . . ?
H54A C54 H54B 108.8 . . ?
C53 C54 H54A 110.7 . . ?
C53 C54 H54B 110.7 . . ?
C51 C52 H52A 111.2 . . ?
C51 C52 H52B 111.2 . . ?
C51 C52 C53 102.6(6) . . ?
H52A C52 H52B 109.2 . . ?
C53 C52 H52A 111.2 . . ?
C53 C52 H52B 111.2 . . ?
O2 C55 H55A 110.6 . . ?
O2 C55 H55B 110.6 . . ?
O2 C55 C56 105.9(6) . . ?
H55A C55 H55B 108.7 . . ?
C56 C55 H55A 110.6 . . ?
C56 C55 H55B 110.6 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C54 C53 C52 106.0(6) . . ?
C54 C53 H53A 110.5 . . ?
C54 C53 H53B 110.5 . . ?
C52 C53 H53A 110.5 . . ?
C52 C53 H53B 110.5 . . ?
H53A C53 H53B 108.7 . . ?
C63 O4 C66 108.1(13) . . ?
H64A C64 H64B 108.1 . . ?
C65 C64 H64A 109.5 . . ?
C65 C64 H64B 109.5 . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
C63 C64 C65 110.5(15) . . ?
C58 C57 H57A 109.7 . . ?
C58 C57 H57B 109.7 . . ?
H57A C57 H57B 108.2 . . ?
C56 C57 C58 109.8(7) . . ?
C56 C57 H57A 109.7 . . ?
C56 C57 H57B 109.7 . . ?
C55 C56 H56A 110.4 . . ?
C55 C56 H56B 110.4 . . ?
C57 C56 C55 106.8(7) . . ?
C57 C56 H56A 110.4 . . ?
C57 C56 H56B 110.4 . . ?
H56A C56 H56B 108.6 . . ?
C64 C65 H65A 111.7 . . ?
C64 C65 H65B 111.7 . . ?
C64 C65 C66 100.1(13) . . ?
H65A C65 H65B 109.5 . . ?
C66 C65 H65A 111.7 . . ?
C66 C65 H65B 111.7 . . ?
O4 C66 C65 108.1(12) . . ?
O4 C66 H66A 110.1 . . ?
O4 C66 H66B 110.1 . . ?
C65 C66 H66A 110.1 . . ?
C65 C66 H66B 110.1 . . ?
H66A C66 H66B 108.4 . . ?
O4 C63 C64 107.8(16) . . ?
O4 C63 H63A 110.2 . . ?
O4 C63 H63B 110.2 . . ?
C64 C63 H63A 110.2 . . ?
C64 C63 H63B 110.2 . . ?
H63A C63 H63B 108.5 . . ?
C62 O3 C59 100.1(14) . . ?
O3 C59 H59A 112.5 . . ?
O3 C59 H59B 112.5 . . ?
H59A C59 H59B 110.0 . . ?
C60 C59 O3 96.4(16) . . ?
C60 C59 H59A 112.5 . . ?
C60 C59 H59B 112.5 . . ?
O3 C62 H62A 110.6 . . ?
O3 C62 H62B 110.6 . . ?
H62A C62 H62B 108.7 . . ?
C61 C62 O3 105.8(16) . . ?
C61 C62 H62A 110.6 . . ?
C61 C62 H62B 110.6 . . ?
C62 C61 H61A 113.2 . . ?
C62 C61 H61B 113.2 . . ?
C62 C61 C60 92.5(16) . . ?
H61A C61 H61B 110.5 . . ?
C60 C61 H61A 113.2 . . ?
C60 C61 H61B 113.2 . . ?
C59 C60 C61 118.8(19) . . ?
C59 C60 H60A 107.6 . . ?
C59 C60 H60B 107.6 . . ?
C61 C60 H60A 107.6 . . ?
C61 C60 H60B 107.6 . . ?
H60A C60 H60B 107.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Nd1 O2 C58 C57 -155.0(6) . . . . ?
Nd1 O2 C55 C56 159.1(6) . . . . ?
Nd1 O1 C51 C52 -144.4(5) . . . . ?
Nd1 O1 C54 C53 151.2(5) . . . . ?
Nd1 N4 C39 C40 109.3(6) . . . . ?
Nd1 N4 C39 C44 -68.5(7) . . . . ?
Nd1 N4 C38 N3 -7.5(4) . . . . ?
Nd1 N3 C37 C32 89.2(6) . . . . ?
Nd1 N3 C37 C36 -89.0(6) . . . . ?
Nd1 N3 C38 N4 7.6(4) . . . . ?
Nd1 N2 C13 N1 -9.3(4) . . . . ?
Nd1 N2 C9 C4 -53.1(8) . . . . ?
Nd1 N2 C9 C8 126.4(6) . . . . ?
Nd1 N1 C13 N2 9.3(4) . . . . ?
Nd1 N1 C14 C15 -101.6(6) . . . . ?
Nd1 N1 C14 C19 75.9(8) . . . . ?
O2 C58 C57 C56 -18.5(13) . . . . ?
O2 C55 C56 C57 5.1(13) . . . . ?
O1 C51 C52 C53 -31.4(8) . . . . ?
O1 C54 C53 C52 13.9(8) . . . . ?
N4 C39 C44 C43 178.2(4) . . . . ?
N4 C39 C44 C45 -6.9(7) . . . . ?
N3 C37 C32 C29 0.2(7) . . . . ?
N3 C37 C32 C33 -179.5(5) . . . . ?
N3 C37 C36 C28 -4.8(7) . . . . ?
N3 C37 C36 C35 178.6(5) . . . . ?
N1 C14 C19 C20 2.7(8) . . . . ?
N1 C14 C19 C18 -178.5(5) . . . . ?
C37 N3 C38 N4 170.9(4) . . . . ?
C37 C32 C29 C31 -119.8(5) . . . . ?
C37 C32 C29 C30 117.2(6) . . . . ?
C37 C32 C33 C34 1.2(9) . . . . ?
C37 C36 C28 C27 -79.4(6) . . . . ?
C37 C36 C28 C26 157.0(5) . . . . ?
C37 C36 C35 C34 0.8(9) . . . . ?
C40 C39 C44 C43 0.4(7) . . . . ?
C40 C39 C44 C45 175.3(4) . . . . ?
C39 N4 C38 N3 172.8(4) . . . . ?
C39 C40 C41 C42 1.0(8) . . . . ?
C39 C40 C48 C50 -127.8(5) . . . . ?
C39 C40 C48 C49 108.6(6) . . . . ?
C39 C44 C45 C47 -84.5(6) . . . . ?
C39 C44 C45 C46 152.7(5) . . . . ?
C13 N2 C9 C4 107.7(5) . . . . ?
C13 N2 C9 C8 -72.7(6) . . . . ?
C13 N1 C14 C15 101.8(6) . . . . ?
C13 N1 C14 C19 -80.7(6) . . . . ?
C32 C37 C36 C28 176.9(5) . . . . ?
C32 C37 C36 C35 0.4(8) . . . . ?
C32 C33 C34 C35 -0.1(10) . . . . ?
C43 C42 C41 C40 -0.2(8) . . . . ?
C43 C44 C45 C47 90.4(6) . . . . ?
C43 C44 C45 C46 -32.4(7) . . . . ?
C38 N4 C39 C40 -71.3(6) . . . . ?
C38 N4 C39 C44 110.9(5) . . . . ?
C38 N3 C37 C32 -61.0(6) . . . . ?
C38 N3 C37 C36 120.8(5) . . . . ?
C15 C14 C19 C20 -179.8(5) . . . . ?
C15 C14 C19 C18 -0.9(8) . . . . ?
C15 C16 C17 C18 -0.2(10) . . . . ?
C42 C43 C44 C39 0.5(7) . . . . ?
C42 C43 C44 C45 -174.5(5) . . . . ?
C44 C43 C42 C41 -0.6(8) . . . . ?
C36 C37 C32 C29 178.3(5) . . . . ?
C36 C37 C32 C33 -1.3(7) . . . . ?
C36 C35 C34 C33 -0.9(10) . . . . ?
C29 C32 C33 C34 -178.5(6) . . . . ?
C41 C40 C39 N4 -178.9(4) . . . . ?
C41 C40 C39 C44 -1.1(7) . . . . ?
C41 C40 C48 C50 52.9(7) . . . . ?
C41 C40 C48 C49 -70.7(6) . . . . ?
C4 C5 C6 C7 -0.9(10) . . . . ?
C20 C19 C18 C17 179.7(6) . . . . ?
C14 N1 C13 N2 176.9(4) . . . . ?
C14 C15 C23 C25 -97.6(6) . . . . ?
C14 C15 C23 C24 138.0(6) . . . . ?
C14 C15 C16 C17 0.1(9) . . . . ?
C14 C19 C18 C17 0.8(9) . . . . ?
C8 C7 C6 C5 1.6(10) . . . . ?
C10 C8 C9 N2 -1.5(8) . . . . ?
C10 C8 C9 C4 178.0(5) . . . . ?
C10 C8 C7 C6 -179.6(6) . . . . ?
C9 N2 C13 N1 -179.7(4) . . . . ?
C9 C4 C2 C1 -80.0(6) . . . . ?
C9 C4 C2 C3 157.1(5) . . . . ?
C9 C4 C5 C6 -0.6(9) . . . . ?
C9 C8 C10 C12 -117.5(6) . . . . ?
C9 C8 C10 C11 120.9(5) . . . . ?
C9 C8 C7 C6 -0.8(9) . . . . ?
C23 C15 C14 N1 -5.5(8) . . . . ?
C23 C15 C14 C19 176.9(5) . . . . ?
C23 C15 C16 C17 -176.4(6) . . . . ?
C19 C18 C17 C16 -0.2(10) . . . . ?
C28 C36 C35 C34 -175.8(6) . . . . ?
C33 C32 C29 C31 59.9(6) . . . . ?
C33 C32 C29 C30 -63.1(6) . . . . ?
C48 C40 C39 N4 1.8(7) . . . . ?
C48 C40 C39 C44 179.6(4) . . . . ?
C48 C40 C41 C42 -179.6(5) . . . . ?
C51 O1 C54 C53 -34.0(7) . . . . ?
C51 C52 C53 C54 10.6(9) . . . . ?
C2 C4 C9 N2 -3.4(8) . . . . ?
C2 C4 C9 C8 177.1(5) . . . . ?
C2 C4 C5 C6 -176.3(6) . . . . ?
C7 C8 C10 C12 61.3(7) . . . . ?
C7 C8 C10 C11 -60.3(6) . . . . ?
C7 C8 C9 N2 179.7(5) . . . . ?
C7 C8 C9 C4 -0.8(8) . . . . ?
C58 O2 C55 C56 -16.9(9) . . . . ?
C58 C57 C56 C55 8.3(15) . . . . ?
C5 C4 C9 N2 -179.0(5) . . . . ?
C5 C4 C9 C8 1.4(8) . . . . ?
C5 C4 C2 C1 95.5(7) . . . . ?
C5 C4 C2 C3 -27.3(8) . . . . ?
C22 C20 C19 C14 109.2(6) . . . . ?
C22 C20 C19 C18 -69.7(7) . . . . ?
C16 C15 C14 N1 178.0(5) . . . . ?
C16 C15 C14 C19 0.5(8) . . . . ?
C16 C15 C23 C25 78.9(7) . . . . ?
C16 C15 C23 C24 -45.5(8) . . . . ?
C21 C20 C19 C14 -127.3(6) . . . . ?
C21 C20 C19 C18 53.8(7) . . . . ?
C35 C36 C28 C27 97.1(6) . . . . ?
C35 C36 C28 C26 -26.6(8) . . . . ?
C54 O1 C51 C52 41.8(7) . . . . ?
C55 O2 C58 C57 21.6(9) . . . . ?
C64 C65 C66 O4 19.6(16) . . . . ?
C65 C64 C63 O4 19(2) . . . . ?
C66 O4 C63 C64 -5(2) . . . . ?
C63 O4 C66 C65 -9.9(18) . . . . ?
C63 C64 C65 C66 -23.3(19) . . . . ?
O3 C59 C60 C61 19(3) . . . . ?
O3 C62 C61 C60 48.8(18) . . . . ?
C59 O3 C62 C61 -42.2(19) . . . . ?
C62 O3 C59 C60 12.5(19) . . . . ?
C62 C61 C60 C59 -45(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_kds458_0m
_database_code_depnum_ccdc_archive 'CCDC 2141232'
loop_
_audit_author_name
_audit_author_address
'Taisiya Sukhikh'
;NIIC SB RAS
Russia
;
_audit_update_record             
;
2022-01-11 deposited with the CCDC.	2022-05-24 downloaded from the CCDC.
;
_audit_creation_date             2021-04-07
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2014/7
loop_
_audit_author_email
sukhikh@niic.nsc.ru
kolybalov@niic.nsc.ru
_chemical_name_common            ?
_chemical_name_systematic        
'tris-(bis-(2,6-diisopropylphenyl)formanidinate) neodymium (III)'
_chemical_formula_moiety         'C75 H105 N6 Nd'
_chemical_formula_sum            'C75 H105 N6 Nd'
_chemical_formula_weight         1234.88
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Nd Nd -0.1943 3.0179 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.0830(3)
_cell_length_b                   20.4856(5)
_cell_length_c                   26.3710(6)
_cell_angle_alpha                90
_cell_angle_beta                 100.0750(10)
_cell_angle_gamma                90
_cell_volume                     6958.8(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9901
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.49
_cell_measurement_theta_min      2.25
_shelx_estimated_absorpt_T_max   0.939
_shelx_estimated_absorpt_T_min   0.904
_exptl_absorpt_coefficient_mu    0.790
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6904
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1048 before and 0.0535 after correction.
The Ratio of minimum to maximum transmission is 0.9253.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light blue'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.179
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2628
_exptl_crystal_preparation       'Schlenk technique'
_exptl_crystal_recrystallization_method 'by crystallization from hot toluene'
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0627
_diffrn_reflns_av_unetI/netI     0.0465
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            139058
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.534
_diffrn_reflns_theta_min         1.637
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 PIXEL
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON III area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture diffractometer'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'Incoatec HELIOS multilayer mirrors'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Incoatec IuS3.0 microfocus X-ray tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                15080
_reflns_number_total             21263
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.083
_refine_diff_density_min         -1.087
_refine_diff_density_rms         0.097
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.301
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     739
_refine_ls_number_reflns         21263
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1073
_refine_ls_R_factor_gt           0.0763
_refine_ls_restrained_S_all      1.301
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+27.1598P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1403
_refine_ls_wR_factor_ref         0.1490
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C8(H8), C11(H11), C20(H20), C23(H23), C36(H36), C33(H33), C45(H45), C48(H48),
 C70(H70), C73(H73), C58(H58), C61(H61)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C4(H4), C5(H5), C6(H6), C18(H18), C17(H17), C16(H16), C26(H26),
 C29(H29), C30(H30), C31(H31), C41(H41), C42(H42), C43(H43), C51(H51), C66(H66),
  C67(H67), C68(H68), C56(H56), C55(H55), C54(H54)
2.c Fitted hexagon refined as free rotating group:
 C15(C14,C19,C18,C17,C16), C57(C56,C55,C54,C53,C52)
2.d Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C12(H12A,H12B,H12C), C13(H13A,H13B,
 H13C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C24(H24A,H24B,H24C), C25(H25A,
 H25B,H25C), C38(H38A,H38B,H38C), C37(H37A,H37B,H37C), C34(H34A,H34B,H34C),
 C35(H35A,H35B,H35C), C47(H47A,H47B,H47C), C46(H46A,H46B,H46C), C49(H49A,H49B,
 H49C), C50(H50A,H50B,H50C), C71(H71A,H71B,H71C), C72(H72A,H72B,H72C), C75(H75A,
 H75B,H75C), C74(H74A,H74B,H74C), C59(H59A,H59B,H59C), C60(H60A,H60B,H60C),
 C63(H63A,H63B,H63C), C62(H62A,H62B,H62C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Nd1 Nd 0.68341(2) 0.24860(2) 0.39520(2) 0.02423(6) Uani 1 1 d . . . . .
N1 N 0.7415(3) 0.18152(19) 0.32598(14) 0.0254(8) Uani 1 1 d . . . . .
N2 N 0.5840(3) 0.1567(2) 0.34917(16) 0.0376(11) Uani 1 1 d . . . . .
N3 N 0.7992(3) 0.20975(18) 0.47433(14) 0.0230(7) Uani 1 1 d . . . . .
N4 N 0.6351(2) 0.2443(2) 0.48307(13) 0.0258(7) Uani 1 1 d . . . . .
N5 N 0.5826(3) 0.3457(2) 0.35764(16) 0.0309(9) Uani 1 1 d . . . . .
N6 N 0.7607(3) 0.35706(19) 0.38134(16) 0.0300(8) Uani 1 1 d . . . . .
C1 C 0.6561(3) 0.1456(3) 0.32085(17) 0.0315(10) Uani 1 1 d . . . . .
H1 H 0.6465 0.1111 0.2963 0.038 Uiso 1 1 calc R U . . .
C2 C 0.8119(3) 0.1643(2) 0.29233(17) 0.0270(9) Uani 1 1 d . . . . .
C3 C 0.7822(4) 0.1673(3) 0.23811(18) 0.0319(10) Uani 1 1 d . . . . .
C4 C 0.8537(4) 0.1483(3) 0.20764(19) 0.0365(11) Uani 1 1 d . . . . .
H4 H 0.8337 0.1487 0.1712 0.044 Uiso 1 1 calc R U . . .
C5 C 0.9532(4) 0.1288(3) 0.2289(2) 0.0396(12) Uani 1 1 d . . . . .
H5 H 1.0010 0.1164 0.2073 0.048 Uiso 1 1 calc R U . . .
C6 C 0.9824(4) 0.1277(2) 0.28170(19) 0.0332(10) Uani 1 1 d . . . . .
H6 H 1.0510 0.1146 0.2962 0.040 Uiso 1 1 calc R U . . .
C7 C 0.9140(3) 0.1453(2) 0.31442(17) 0.0234(8) Uani 1 1 d . . . . .
C8 C 0.9452(3) 0.1382(2) 0.37165(17) 0.0247(8) Uani 1 1 d . . . . .
H8 H 0.9116 0.1746 0.3881 0.030 Uiso 1 1 calc R U . . .
C9 C 1.0627(4) 0.1426(3) 0.3912(2) 0.0385(12) Uani 1 1 d . . . . .
H9A H 1.0970 0.1046 0.3791 0.058 Uiso 1 1 calc R U . . .
H9B H 1.0761 0.1435 0.4289 0.058 Uiso 1 1 calc R U . . .
H9C H 1.0898 0.1826 0.3780 0.058 Uiso 1 1 calc R U . . .
C10 C 0.9053(4) 0.0742(3) 0.3902(2) 0.0391(12) Uani 1 1 d . . . . .
H10A H 0.8295 0.0728 0.3809 0.059 Uiso 1 1 calc R U . . .
H10B H 0.9256 0.0710 0.4277 0.059 Uiso 1 1 calc R U . . .
H10C H 0.9352 0.0375 0.3739 0.059 Uiso 1 1 calc R U . . .
C11 C 0.6755(4) 0.1897(3) 0.2111(2) 0.0466(15) Uani 1 1 d . . . . .
H11 H 0.6397 0.2110 0.2373 0.056 Uiso 1 1 calc R U . . .
C12 C 0.6083(5) 0.1317(4) 0.1876(2) 0.075(2) Uani 1 1 d . . . . .
H12A H 0.6441 0.1084 0.1634 0.112 Uiso 1 1 calc R U . . .
H12B H 0.5414 0.1480 0.1694 0.112 Uiso 1 1 calc R U . . .
H12C H 0.5967 0.1020 0.2151 0.112 Uiso 1 1 calc R U . . .
C13 C 0.6815(5) 0.2392(4) 0.1683(2) 0.064(2) Uani 1 1 d . . . . .
H13A H 0.7226 0.2770 0.1827 0.097 Uiso 1 1 calc R U . . .
H13B H 0.6113 0.2536 0.1533 0.097 Uiso 1 1 calc R U . . .
H13C H 0.7143 0.2189 0.1416 0.097 Uiso 1 1 calc R U . . .
C15 C 0.5058(2) 0.04636(19) 0.34772(15) 0.0534(17) Uani 1 1 d G . . . .
C14 C 0.4962(2) 0.11340(19) 0.34024(14) 0.0451(15) Uani 1 1 d G . . . .
C19 C 0.3991(3) 0.14077(19) 0.32294(15) 0.0564(19) Uani 1 1 d G . . . .
C18 C 0.3117(2) 0.1011(3) 0.31312(16) 0.078(3) Uani 1 1 d G . . . .
H18 H 0.2454 0.1198 0.3013 0.094 Uiso 1 1 calc R U . . .
C17 C 0.3213(3) 0.0341(2) 0.32060(17) 0.088(3) Uani 1 1 d G . . . .
H17 H 0.2616 0.0069 0.3139 0.106 Uiso 1 1 calc R U . . .
C16 C 0.4184(4) 0.00669(18) 0.33790(17) 0.076(3) Uani 1 1 d G . . . .
H16 H 0.4250 -0.0391 0.3430 0.091 Uiso 1 1 calc R U . . .
C20 C 0.3855(4) 0.2137(4) 0.3117(2) 0.060(2) Uani 1 1 d . . . . .
H20 H 0.4353 0.2373 0.3386 0.072 Uiso 1 1 calc R U . . .
C21 C 0.2769(4) 0.2414(5) 0.3131(3) 0.081(3) Uani 1 1 d . . . . .
H21A H 0.2270 0.2228 0.2847 0.122 Uiso 1 1 calc R U . . .
H21B H 0.2782 0.2890 0.3095 0.122 Uiso 1 1 calc R U . . .
H21C H 0.2562 0.2301 0.3459 0.122 Uiso 1 1 calc R U . . .
C22 C 0.4141(5) 0.2309(5) 0.2597(3) 0.088(3) Uani 1 1 d . . . . .
H22A H 0.4880 0.2220 0.2606 0.133 Uiso 1 1 calc R U . . .
H22B H 0.4002 0.2773 0.2525 0.133 Uiso 1 1 calc R U . . .
H22C H 0.3726 0.2045 0.2327 0.133 Uiso 1 1 calc R U . . .
C23 C 0.6084(5) 0.0122(3) 0.3678(3) 0.0561(18) Uani 1 1 d . . . . .
H23 H 0.6612 0.0465 0.3804 0.067 Uiso 1 1 calc R U . . .
C24 C 0.6481(7) -0.0273(4) 0.3255(3) 0.092(3) Uani 1 1 d . . . . .
H24A H 0.7169 -0.0452 0.3393 0.138 Uiso 1 1 calc R U . . .
H24B H 0.6529 0.0012 0.2962 0.138 Uiso 1 1 calc R U . . .
H24C H 0.5999 -0.0632 0.3143 0.138 Uiso 1 1 calc R U . . .
C25 C 0.6033(6) -0.0352(3) 0.4126(3) 0.072(2) Uani 1 1 d . . . . .
H25A H 0.5883 -0.0107 0.4424 0.108 Uiso 1 1 calc R U . . .
H25B H 0.6700 -0.0577 0.4220 0.108 Uiso 1 1 calc R U . . .
H25C H 0.5483 -0.0674 0.4020 0.108 Uiso 1 1 calc R U . . .
C26 C 0.7269(3) 0.2206(2) 0.50302(17) 0.0246(8) Uani 1 1 d . . . . .
H26 H 0.7419 0.2111 0.5388 0.030 Uiso 1 1 calc R U . . .
C28 C 0.8966(4) 0.1217(2) 0.52653(17) 0.0278(9) Uani 1 1 d . . . . .
C29 C 0.9919(4) 0.0998(3) 0.55439(19) 0.0380(12) Uani 1 1 d . . . . .
H29 H 0.9946 0.0591 0.5719 0.046 Uiso 1 1 calc R U . . .
C30 C 1.0813(4) 0.1359(3) 0.5570(2) 0.0397(12) Uani 1 1 d . . . . .
H30 H 1.1450 0.1201 0.5759 0.048 Uiso 1 1 calc R U . . .
C31 C 1.0782(4) 0.1947(2) 0.53199(19) 0.0332(10) Uani 1 1 d . . . . .
H31 H 1.1405 0.2190 0.5336 0.040 Uiso 1 1 calc R U . . .
C32 C 0.9862(3) 0.2196(2) 0.50444(18) 0.0286(9) Uani 1 1 d . . . . .
C27 C 0.8944(3) 0.1825(2) 0.50191(16) 0.0230(8) Uani 1 1 d . . . . .
C36 C 0.8017(4) 0.0781(2) 0.5251(2) 0.0366(11) Uani 1 1 d . . . . .
H36 H 0.7452 0.0951 0.4978 0.044 Uiso 1 1 calc R U . . .
C38 C 0.7618(5) 0.0790(3) 0.5765(2) 0.0551(16) Uani 1 1 d . . . . .
H38A H 0.8147 0.0605 0.6036 0.083 Uiso 1 1 calc R U . . .
H38B H 0.6982 0.0530 0.5733 0.083 Uiso 1 1 calc R U . . .
H38C H 0.7471 0.1241 0.5854 0.083 Uiso 1 1 calc R U . . .
C37 C 0.8240(6) 0.0080(3) 0.5119(3) 0.0562(17) Uani 1 1 d . . . . .
H37A H 0.8487 0.0069 0.4788 0.084 Uiso 1 1 calc R U . . .
H37B H 0.7604 -0.0179 0.5093 0.084 Uiso 1 1 calc R U . . .
H37C H 0.8774 -0.0102 0.5389 0.084 Uiso 1 1 calc R U . . .
C33 C 0.9846(4) 0.2863(2) 0.4799(2) 0.0328(11) Uani 1 1 d . . . . .
H33 H 0.9321 0.2856 0.4474 0.039 Uiso 1 1 calc R U . . .
C34 C 1.0883(4) 0.3070(3) 0.4662(3) 0.0481(14) Uani 1 1 d . . . . .
H34A H 1.1390 0.3132 0.4979 0.072 Uiso 1 1 calc R U . . .
H34B H 1.0794 0.3480 0.4469 0.072 Uiso 1 1 calc R U . . .
H34C H 1.1130 0.2730 0.4452 0.072 Uiso 1 1 calc R U . . .
C35 C 0.9504(5) 0.3372(3) 0.5158(3) 0.0516(15) Uani 1 1 d . . . . .
H35A H 0.8805 0.3266 0.5219 0.077 Uiso 1 1 calc R U . . .
H35B H 0.9500 0.3805 0.5000 0.077 Uiso 1 1 calc R U . . .
H35C H 0.9988 0.3371 0.5487 0.077 Uiso 1 1 calc R U . . .
C39 C 0.5662(3) 0.2541(3) 0.51981(16) 0.0285(8) Uani 1 1 d . . . . .
C40 C 0.5926(4) 0.2924(2) 0.56372(19) 0.0336(10) Uani 1 1 d . . . . .
C41 C 0.5263(5) 0.2935(3) 0.5997(2) 0.0489(14) Uani 1 1 d . . . . .
H41 H 0.5445 0.3189 0.6301 0.059 Uiso 1 1 calc R U . . .
C42 C 0.4351(5) 0.2586(3) 0.5923(2) 0.0523(16) Uani 1 1 d . . . . .
H42 H 0.3907 0.2601 0.6172 0.063 Uiso 1 1 calc R U . . .
C43 C 0.4085(4) 0.2213(3) 0.5483(2) 0.0418(13) Uani 1 1 d . . . . .
H43 H 0.3451 0.1976 0.5432 0.050 Uiso 1 1 calc R U . . .
C44 C 0.4723(4) 0.2177(2) 0.51108(19) 0.0304(10) Uani 1 1 d . . . . .
C45 C 0.4431(3) 0.1735(2) 0.46497(19) 0.0308(10) Uani 1 1 d . . . . .
H45 H 0.4646 0.1957 0.4348 0.037 Uiso 1 1 calc R U . . .
C47 C 0.5015(5) 0.1094(3) 0.4731(2) 0.0445(13) Uani 1 1 d . . . . .
H47A H 0.5761 0.1176 0.4757 0.067 Uiso 1 1 calc R U . . .
H47B H 0.4777 0.0802 0.4440 0.067 Uiso 1 1 calc R U . . .
H47C H 0.4886 0.0889 0.5050 0.067 Uiso 1 1 calc R U . . .
C46 C 0.3268(4) 0.1599(3) 0.4512(3) 0.0516(16) Uani 1 1 d . . . . .
H46A H 0.3041 0.1355 0.4792 0.077 Uiso 1 1 calc R U . . .
H46B H 0.3125 0.1343 0.4194 0.077 Uiso 1 1 calc R U . . .
H46C H 0.2890 0.2014 0.4462 0.077 Uiso 1 1 calc R U . . .
C48 C 0.6892(4) 0.3348(3) 0.5747(2) 0.0417(12) Uani 1 1 d . . . . .
H48 H 0.7208 0.3363 0.5428 0.050 Uiso 1 1 calc R U . . .
C49 C 0.7712(5) 0.3068(4) 0.6188(2) 0.0609(18) Uani 1 1 d . . . . .
H49A H 0.8323 0.3353 0.6245 0.091 Uiso 1 1 calc R U . . .
H49B H 0.7916 0.2630 0.6094 0.091 Uiso 1 1 calc R U . . .
H49C H 0.7415 0.3042 0.6504 0.091 Uiso 1 1 calc R U . . .
C50 C 0.6665(5) 0.4047(3) 0.5891(3) 0.0564(16) Uani 1 1 d . . . . .
H50A H 0.6454 0.4051 0.6229 0.085 Uiso 1 1 calc R U . . .
H50B H 0.6104 0.4226 0.5633 0.085 Uiso 1 1 calc R U . . .
H50C H 0.7291 0.4314 0.5902 0.085 Uiso 1 1 calc R U . . .
C51 C 0.6677(3) 0.3807(2) 0.36253(19) 0.0327(10) Uani 1 1 d . . . . .
H51 H 0.6623 0.4252 0.3521 0.039 Uiso 1 1 calc R U . . .
C64 C 0.8445(3) 0.4027(2) 0.3849(2) 0.0323(10) Uani 1 1 d . . . . .
C65 C 0.8446(4) 0.4607(3) 0.4132(2) 0.0417(13) Uani 1 1 d . . . . .
C66 C 0.9265(5) 0.5050(3) 0.4133(3) 0.0520(16) Uani 1 1 d . . . . .
H66 H 0.9277 0.5446 0.4321 0.062 Uiso 1 1 calc R U . . .
C67 C 1.0053(5) 0.4918(3) 0.3861(3) 0.0541(17) Uani 1 1 d . . . . .
H67 H 1.0595 0.5225 0.3859 0.065 Uiso 1 1 calc R U . . .
C68 C 1.0054(4) 0.4345(3) 0.3597(3) 0.0469(14) Uani 1 1 d . . . . .
H68 H 1.0607 0.4256 0.3417 0.056 Uiso 1 1 calc R U . . .
C69 C 0.9263(4) 0.3893(2) 0.3585(2) 0.0340(11) Uani 1 1 d . . . . .
C70 C 0.9256(3) 0.3271(2) 0.3263(2) 0.0319(11) Uani 1 1 d . . . . .
H70 H 0.8994 0.2907 0.3457 0.038 Uiso 1 1 calc R U . . .
C71 C 0.8524(5) 0.3342(3) 0.2750(2) 0.0494(15) Uani 1 1 d . . . . .
H71A H 0.7818 0.3424 0.2812 0.074 Uiso 1 1 calc R U . . .
H71B H 0.8532 0.2939 0.2550 0.074 Uiso 1 1 calc R U . . .
H71C H 0.8749 0.3708 0.2557 0.074 Uiso 1 1 calc R U . . .
C72 C 1.0325(4) 0.3076(3) 0.3157(3) 0.0487(15) Uani 1 1 d . . . . .
H72A H 1.0553 0.3392 0.2921 0.073 Uiso 1 1 calc R U . . .
H72B H 1.0286 0.2641 0.3000 0.073 Uiso 1 1 calc R U . . .
H72C H 1.0823 0.3069 0.3481 0.073 Uiso 1 1 calc R U . . .
C73 C 0.7612(4) 0.4798(3) 0.4437(2) 0.0446(14) Uani 1 1 d . . . . .
H73 H 0.7139 0.4416 0.4442 0.054 Uiso 1 1 calc R U . . .
C75 C 0.6948(5) 0.5382(3) 0.4190(3) 0.0619(19) Uani 1 1 d . . . . .
H75A H 0.6407 0.5480 0.4393 0.093 Uiso 1 1 calc R U . . .
H75B H 0.6626 0.5269 0.3837 0.093 Uiso 1 1 calc R U . . .
H75C H 0.7394 0.5765 0.4185 0.093 Uiso 1 1 calc R U . . .
C74 C 0.8037(6) 0.4984(3) 0.4992(3) 0.0613(18) Uani 1 1 d . . . . .
H74A H 0.8471 0.5375 0.4998 0.092 Uiso 1 1 calc R U . . .
H74B H 0.8454 0.4624 0.5163 0.092 Uiso 1 1 calc R U . . .
H74C H 0.7459 0.5074 0.5173 0.092 Uiso 1 1 calc R U . . .
C57 C 0.4777(3) 0.4066(3) 0.28666(14) 0.065(2) Uani 1 1 d G . . . .
C56 C 0.3900(3) 0.4433(3) 0.26763(14) 0.112(4) Uani 1 1 d G . . . .
H56 H 0.3820 0.4618 0.2341 0.134 Uiso 1 1 calc R U . . .
C55 C 0.3139(3) 0.4529(3) 0.29763(17) 0.101(4) Uani 1 1 d G . . . .
H55 H 0.2539 0.4780 0.2846 0.121 Uiso 1 1 calc R U . . .
C54 C 0.3255(3) 0.4259(3) 0.34664(15) 0.070(2) Uani 1 1 d G . . . .
H54 H 0.2734 0.4325 0.3671 0.084 Uiso 1 1 calc R U . . .
C53 C 0.4132(3) 0.3892(2) 0.36567(12) 0.0437(14) Uani 1 1 d G . . . .
C52 C 0.4893(2) 0.3796(2) 0.33567(14) 0.0447(14) Uani 1 1 d G . . . .
C58 C 0.5555(5) 0.3957(4) 0.2498(2) 0.068(2) Uani 1 1 d . . . . .
H58 H 0.6021 0.3588 0.2638 0.082 Uiso 1 1 calc R U . . .
C59 C 0.6243(7) 0.4566(4) 0.2474(3) 0.093(3) Uani 1 1 d . . . . .
H59A H 0.5807 0.4934 0.2332 0.139 Uiso 1 1 calc R U . . .
H59B H 0.6756 0.4474 0.2254 0.139 Uiso 1 1 calc R U . . .
H59C H 0.6602 0.4675 0.2822 0.139 Uiso 1 1 calc R U . . .
C60 C 0.5045(7) 0.3775(6) 0.1950(3) 0.112(4) Uani 1 1 d . . . . .
H60A H 0.4620 0.3383 0.1958 0.169 Uiso 1 1 calc R U . . .
H60B H 0.5584 0.3690 0.1742 0.169 Uiso 1 1 calc R U . . .
H60C H 0.4605 0.4136 0.1797 0.169 Uiso 1 1 calc R U . . .
C61 C 0.4258(4) 0.3633(3) 0.4204(2) 0.0341(11) Uani 1 1 d . . . . .
H61 H 0.4693 0.3229 0.4225 0.041 Uiso 1 1 calc R U . . .
C63 C 0.3234(4) 0.3455(3) 0.4375(2) 0.0503(15) Uani 1 1 d . . . . .
H63A H 0.3379 0.3235 0.4710 0.076 Uiso 1 1 calc R U . . .
H63B H 0.2833 0.3164 0.4120 0.076 Uiso 1 1 calc R U . . .
H63C H 0.2834 0.3853 0.4405 0.076 Uiso 1 1 calc R U . . .
C62 C 0.4829(4) 0.4128(3) 0.4583(2) 0.0515(15) Uani 1 1 d . . . . .
H62A H 0.4433 0.4536 0.4559 0.077 Uiso 1 1 calc R U . . .
H62B H 0.5518 0.4211 0.4499 0.077 Uiso 1 1 calc R U . . .
H62C H 0.4902 0.3955 0.4934 0.077 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Nd1 N1 2.507(4) . ?
Nd1 N2 2.481(4) . ?
Nd1 N3 2.485(3) . ?
Nd1 N4 2.508(3) . ?
Nd1 N5 2.494(4) . ?
Nd1 N6 2.495(4) . ?
N1 C1 1.325(5) . ?
N1 C2 1.430(5) . ?
N2 C1 1.322(6) . ?
N2 C14 1.438(5) . ?
N3 C26 1.329(5) . ?
N3 C27 1.441(5) . ?
N4 C26 1.316(5) . ?
N4 C39 1.449(5) . ?
N5 C51 1.312(6) . ?
N5 C52 1.435(4) . ?
N6 C51 1.324(5) . ?
N6 C64 1.431(6) . ?
C1 H1 0.9500 . ?
C2 C3 1.416(6) . ?
C2 C7 1.415(6) . ?
C3 C4 1.391(6) . ?
C3 C11 1.523(7) . ?
C4 H4 0.9500 . ?
C4 C5 1.383(7) . ?
C5 H5 0.9500 . ?
C5 C6 1.379(7) . ?
C6 H6 0.9500 . ?
C6 C7 1.395(6) . ?
C7 C8 1.500(6) . ?
C8 H8 1.0000 . ?
C8 C9 1.535(6) . ?
C8 C10 1.524(6) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11 1.0000 . ?
C11 C12 1.542(9) . ?
C11 C13 1.529(8) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C15 C14 1.3900 . ?
C15 C16 1.3900 . ?
C15 C23 1.524(8) . ?
C14 C19 1.3900 . ?
C19 C18 1.3900 . ?
C19 C20 1.528(9) . ?
C18 H18 0.9500 . ?
C18 C17 1.3900 . ?
C17 H17 0.9500 . ?
C17 C16 1.3900 . ?
C16 H16 0.9500 . ?
C20 H20 1.0000 . ?
C20 C21 1.536(8) . ?
C20 C22 1.522(9) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23 1.0000 . ?
C23 C24 1.540(8) . ?
C23 C25 1.541(9) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26 0.9500 . ?
C28 C29 1.405(7) . ?
C28 C27 1.402(6) . ?
C28 C36 1.525(7) . ?
C29 H29 0.9500 . ?
C29 C30 1.376(8) . ?
C30 H30 0.9500 . ?
C30 C31 1.370(7) . ?
C31 H31 0.9500 . ?
C31 C32 1.389(6) . ?
C32 C27 1.413(6) . ?
C32 C33 1.511(6) . ?
C36 H36 1.0000 . ?
C36 C38 1.534(8) . ?
C36 C37 1.519(8) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C33 H33 1.0000 . ?
C33 C34 1.522(7) . ?
C33 C35 1.527(7) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C39 C40 1.391(7) . ?
C39 C44 1.422(6) . ?
C40 C41 1.394(7) . ?
C40 C48 1.520(7) . ?
C41 H41 0.9500 . ?
C41 C42 1.375(8) . ?
C42 H42 0.9500 . ?
C42 C43 1.382(8) . ?
C43 H43 0.9500 . ?
C43 C44 1.397(6) . ?
C44 C45 1.510(7) . ?
C45 H45 1.0000 . ?
C45 C47 1.516(7) . ?
C45 C46 1.527(7) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C48 H48 1.0000 . ?
C48 C49 1.548(8) . ?
C48 C50 1.523(8) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51 0.9500 . ?
C64 C65 1.401(7) . ?
C64 C69 1.403(7) . ?
C65 C66 1.405(7) . ?
C65 C73 1.517(8) . ?
C66 H66 0.9500 . ?
C66 C67 1.380(8) . ?
C67 H67 0.9500 . ?
C67 C68 1.365(8) . ?
C68 H68 0.9500 . ?
C68 C69 1.386(7) . ?
C69 C70 1.530(7) . ?
C70 H70 1.0000 . ?
C70 C71 1.521(7) . ?
C70 C72 1.526(6) . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 H73 1.0000 . ?
C73 C75 1.552(8) . ?
C73 C74 1.520(9) . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C57 C56 1.3900 . ?
C57 C52 1.3900 . ?
C57 C58 1.543(6) . ?
C56 H56 0.9500 . ?
C56 C55 1.3900 . ?
C55 H55 0.9500 . ?
C55 C54 1.3900 . ?
C54 H54 0.9500 . ?
C54 C53 1.3900 . ?
C53 C52 1.3900 . ?
C53 C61 1.521(5) . ?
C58 H58 1.0000 . ?
C58 C59 1.546(12) . ?
C58 C60 1.527(11) . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61 1.0000 . ?
C61 C63 1.530(7) . ?
C61 C62 1.524(8) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Nd1 N4 144.20(13) . . ?
N2 Nd1 N1 55.09(12) . . ?
N2 Nd1 N3 110.99(14) . . ?
N2 Nd1 N4 103.30(13) . . ?
N2 Nd1 N5 102.42(14) . . ?
N2 Nd1 N6 142.69(14) . . ?
N3 Nd1 N1 102.60(12) . . ?
N3 Nd1 N4 55.10(11) . . ?
N3 Nd1 N5 142.29(13) . . ?
N3 Nd1 N6 101.83(12) . . ?
N5 Nd1 N1 110.78(13) . . ?
N5 Nd1 N4 101.17(13) . . ?
N5 Nd1 N6 55.34(12) . . ?
N6 Nd1 N1 101.49(13) . . ?
N6 Nd1 N4 109.93(14) . . ?
C1 N1 Nd1 91.2(3) . . ?
C1 N1 C2 115.0(4) . . ?
C2 N1 Nd1 153.8(3) . . ?
C1 N2 Nd1 92.4(3) . . ?
C1 N2 C14 115.4(4) . . ?
C14 N2 Nd1 152.1(3) . . ?
C26 N3 Nd1 92.0(3) . . ?
C26 N3 C27 114.6(4) . . ?
C27 N3 Nd1 153.4(3) . . ?
C26 N4 Nd1 91.3(3) . . ?
C26 N4 C39 114.5(3) . . ?
C39 N4 Nd1 154.2(3) . . ?
C51 N5 Nd1 91.0(3) . . ?
C51 N5 C52 115.0(4) . . ?
C52 N5 Nd1 154.1(3) . . ?
C51 N6 Nd1 90.7(3) . . ?
C51 N6 C64 115.4(4) . . ?
C64 N6 Nd1 153.9(3) . . ?
N1 C1 H1 119.4 . . ?
N2 C1 N1 121.3(5) . . ?
N2 C1 H1 119.4 . . ?
C3 C2 N1 121.5(4) . . ?
C7 C2 N1 118.4(4) . . ?
C7 C2 C3 120.0(4) . . ?
C2 C3 C11 123.5(4) . . ?
C4 C3 C2 118.5(4) . . ?
C4 C3 C11 117.9(4) . . ?
C3 C4 H4 119.1 . . ?
C5 C4 C3 121.8(5) . . ?
C5 C4 H4 119.1 . . ?
C4 C5 H5 120.4 . . ?
C6 C5 C4 119.3(4) . . ?
C6 C5 H5 120.4 . . ?
C5 C6 H6 119.1 . . ?
C5 C6 C7 121.8(5) . . ?
C7 C6 H6 119.1 . . ?
C2 C7 C8 120.8(4) . . ?
C6 C7 C2 118.6(4) . . ?
C6 C7 C8 120.4(4) . . ?
C7 C8 H8 107.5 . . ?
C7 C8 C9 114.4(4) . . ?
C7 C8 C10 110.9(4) . . ?
C9 C8 H8 107.5 . . ?
C10 C8 H8 107.5 . . ?
C10 C8 C9 108.8(4) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C3 C11 H11 108.1 . . ?
C3 C11 C12 111.5(6) . . ?
C3 C11 C13 112.6(4) . . ?
C12 C11 H11 108.1 . . ?
C13 C11 H11 108.1 . . ?
C13 C11 C12 108.3(5) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C14 C15 C16 120.0 . . ?
C14 C15 C23 123.7(3) . . ?
C16 C15 C23 116.3(3) . . ?
C15 C14 N2 122.5(3) . . ?
C15 C14 C19 120.0 . . ?
C19 C14 N2 117.5(3) . . ?
C14 C19 C20 121.8(3) . . ?
C18 C19 C14 120.0 . . ?
C18 C19 C20 118.1(3) . . ?
C19 C18 H18 120.0 . . ?
C17 C18 C19 120.0 . . ?
C17 C18 H18 120.0 . . ?
C18 C17 H17 120.0 . . ?
C18 C17 C16 120.0 . . ?
C16 C17 H17 120.0 . . ?
C15 C16 H16 120.0 . . ?
C17 C16 C15 120.0 . . ?
C17 C16 H16 120.0 . . ?
C19 C20 H20 107.1 . . ?
C19 C20 C21 115.7(6) . . ?
C21 C20 H20 107.1 . . ?
C22 C20 C19 111.3(6) . . ?
C22 C20 H20 107.1 . . ?
C22 C20 C21 108.1(6) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C15 C23 H23 108.0 . . ?
C15 C23 C24 112.2(6) . . ?
C15 C23 C25 113.7(5) . . ?
C24 C23 H23 108.0 . . ?
C24 C23 C25 106.8(6) . . ?
C25 C23 H23 108.0 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N3 C26 H26 119.2 . . ?
N4 C26 N3 121.6(4) . . ?
N4 C26 H26 119.2 . . ?
C29 C28 C36 118.0(4) . . ?
C27 C28 C29 118.1(4) . . ?
C27 C28 C36 123.9(4) . . ?
C28 C29 H29 119.2 . . ?
C30 C29 C28 121.6(5) . . ?
C30 C29 H29 119.2 . . ?
C29 C30 H30 120.2 . . ?
C31 C30 C29 119.7(4) . . ?
C31 C30 H30 120.2 . . ?
C30 C31 H31 119.2 . . ?
C30 C31 C32 121.7(5) . . ?
C32 C31 H31 119.2 . . ?
C31 C32 C27 118.6(4) . . ?
C31 C32 C33 120.2(4) . . ?
C27 C32 C33 121.2(4) . . ?
C28 C27 N3 121.6(4) . . ?
C28 C27 C32 120.5(4) . . ?
C32 C27 N3 118.0(4) . . ?
C28 C36 H36 108.1 . . ?
C28 C36 C38 111.9(5) . . ?
C38 C36 H36 108.1 . . ?
C37 C36 C28 111.8(5) . . ?
C37 C36 H36 108.1 . . ?
C37 C36 C38 108.8(5) . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C32 C33 H33 108.0 . . ?
C32 C33 C34 114.0(4) . . ?
C32 C33 C35 109.6(4) . . ?
C34 C33 H33 108.0 . . ?
C34 C33 C35 109.1(4) . . ?
C35 C33 H33 108.0 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C40 C39 N4 122.8(4) . . ?
C40 C39 C44 120.8(4) . . ?
C44 C39 N4 116.1(4) . . ?
C39 C40 C41 118.8(5) . . ?
C39 C40 C48 123.9(4) . . ?
C41 C40 C48 117.2(5) . . ?
C40 C41 H41 119.3 . . ?
C42 C41 C40 121.5(5) . . ?
C42 C41 H41 119.3 . . ?
C41 C42 H42 120.3 . . ?
C41 C42 C43 119.5(5) . . ?
C43 C42 H42 120.3 . . ?
C42 C43 H43 119.1 . . ?
C42 C43 C44 121.7(5) . . ?
C44 C43 H43 119.1 . . ?
C39 C44 C45 122.3(4) . . ?
C43 C44 C39 117.6(4) . . ?
C43 C44 C45 120.0(4) . . ?
C44 C45 H45 107.6 . . ?
C44 C45 C47 110.8(4) . . ?
C44 C45 C46 113.7(4) . . ?
C47 C45 H45 107.6 . . ?
C47 C45 C46 109.5(4) . . ?
C46 C45 H45 107.6 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C40 C48 H48 108.0 . . ?
C40 C48 C49 112.0(5) . . ?
C40 C48 C50 113.1(5) . . ?
C49 C48 H48 108.0 . . ?
C50 C48 H48 108.0 . . ?
C50 C48 C49 107.6(5) . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C48 C50 H50A 109.5 . . ?
C48 C50 H50B 109.5 . . ?
C48 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
N5 C51 N6 123.0(4) . . ?
N5 C51 H51 118.5 . . ?
N6 C51 H51 118.5 . . ?
C65 C64 N6 121.2(4) . . ?
C65 C64 C69 120.1(4) . . ?
C69 C64 N6 118.7(4) . . ?
C64 C65 C66 118.6(5) . . ?
C64 C65 C73 124.6(5) . . ?
C66 C65 C73 116.8(5) . . ?
C65 C66 H66 119.7 . . ?
C67 C66 C65 120.7(6) . . ?
C67 C66 H66 119.7 . . ?
C66 C67 H67 119.9 . . ?
C68 C67 C66 120.1(5) . . ?
C68 C67 H67 119.9 . . ?
C67 C68 H68 119.4 . . ?
C67 C68 C69 121.3(5) . . ?
C69 C68 H68 119.4 . . ?
C64 C69 C70 120.6(4) . . ?
C68 C69 C64 119.2(5) . . ?
C68 C69 C70 120.1(5) . . ?
C69 C70 H70 107.8 . . ?
C71 C70 C69 110.8(4) . . ?
C71 C70 H70 107.8 . . ?
C71 C70 C72 108.5(5) . . ?
C72 C70 C69 113.8(4) . . ?
C72 C70 H70 107.8 . . ?
C70 C71 H71A 109.5 . . ?
C70 C71 H71B 109.5 . . ?
C70 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C70 C72 H72A 109.5 . . ?
C70 C72 H72B 109.5 . . ?
C70 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C65 C73 H73 107.9 . . ?
C65 C73 C75 112.2(5) . . ?
C65 C73 C74 113.5(5) . . ?
C75 C73 H73 107.9 . . ?
C74 C73 H73 107.9 . . ?
C74 C73 C75 107.1(5) . . ?
C73 C75 H75A 109.5 . . ?
C73 C75 H75B 109.5 . . ?
C73 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C56 C57 C52 120.0 . . ?
C56 C57 C58 116.4(3) . . ?
C52 C57 C58 123.5(3) . . ?
C57 C56 H56 120.0 . . ?
C57 C56 C55 120.0 . . ?
C55 C56 H56 120.0 . . ?
C56 C55 H55 120.0 . . ?
C54 C55 C56 120.0 . . ?
C54 C55 H55 120.0 . . ?
C55 C54 H54 120.0 . . ?
C55 C54 C53 120.0 . . ?
C53 C54 H54 120.0 . . ?
C54 C53 C52 120.0 . . ?
C54 C53 C61 118.5(3) . . ?
C52 C53 C61 121.4(3) . . ?
C57 C52 N5 121.0(3) . . ?
C53 C52 N5 118.8(3) . . ?
C53 C52 C57 120.0 . . ?
C57 C58 H58 107.6 . . ?
C57 C58 C59 111.2(6) . . ?
C59 C58 H58 107.6 . . ?
C60 C58 C57 113.9(6) . . ?
C60 C58 H58 107.6 . . ?
C60 C58 C59 108.7(6) . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C58 C60 H60A 109.5 . . ?
C58 C60 H60B 109.5 . . ?
C58 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C53 C61 H61 107.8 . . ?
C53 C61 C63 114.1(4) . . ?
C53 C61 C62 110.4(4) . . ?
C63 C61 H61 107.8 . . ?
C62 C61 H61 107.8 . . ?
C62 C61 C63 108.7(5) . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Nd1 N1 C1 N2 0.3(5) . . . . ?
Nd1 N1 C2 C3 -118.2(6) . . . . ?
Nd1 N1 C2 C7 60.5(8) . . . . ?
Nd1 N2 C1 N1 -0.3(5) . . . . ?
Nd1 N2 C14 C15 -117.0(7) . . . . ?
Nd1 N2 C14 C19 63.8(8) . . . . ?
Nd1 N3 C26 N4 -0.2(4) . . . . ?
Nd1 N3 C27 C28 -115.7(6) . . . . ?
Nd1 N3 C27 C32 65.6(8) . . . . ?
Nd1 N4 C26 N3 0.2(4) . . . . ?
Nd1 N4 C39 C40 -122.3(6) . . . . ?
Nd1 N4 C39 C44 63.1(9) . . . . ?
Nd1 N5 C51 N6 1.0(5) . . . . ?
Nd1 N5 C52 C57 -120.1(6) . . . . ?
Nd1 N5 C52 C53 64.6(8) . . . . ?
Nd1 N6 C51 N5 -1.0(5) . . . . ?
Nd1 N6 C64 C65 -117.4(7) . . . . ?
Nd1 N6 C64 C69 64.0(9) . . . . ?
N1 C2 C3 C4 -178.4(4) . . . . ?
N1 C2 C3 C11 1.1(8) . . . . ?
N1 C2 C7 C6 179.2(4) . . . . ?
N1 C2 C7 C8 4.6(6) . . . . ?
N2 C14 C19 C18 179.3(3) . . . . ?
N2 C14 C19 C20 2.3(4) . . . . ?
N4 C39 C40 C41 -173.1(5) . . . . ?
N4 C39 C40 C48 8.1(8) . . . . ?
N4 C39 C44 C43 174.3(4) . . . . ?
N4 C39 C44 C45 -2.7(7) . . . . ?
N6 C64 C65 C66 -176.9(5) . . . . ?
N6 C64 C65 C73 2.2(8) . . . . ?
N6 C64 C69 C68 177.0(5) . . . . ?
N6 C64 C69 C70 0.2(7) . . . . ?
C1 N1 C2 C3 60.7(6) . . . . ?
C1 N1 C2 C7 -120.6(5) . . . . ?
C1 N2 C14 C15 60.4(5) . . . . ?
C1 N2 C14 C19 -118.9(4) . . . . ?
C2 N1 C1 N2 -179.3(5) . . . . ?
C2 C3 C4 C5 -2.1(8) . . . . ?
C2 C3 C11 C12 -105.5(6) . . . . ?
C2 C3 C11 C13 132.5(6) . . . . ?
C2 C7 C8 C9 -158.4(4) . . . . ?
C2 C7 C8 C10 78.2(5) . . . . ?
C3 C2 C7 C6 -2.0(7) . . . . ?
C3 C2 C7 C8 -176.6(4) . . . . ?
C3 C4 C5 C6 0.5(8) . . . . ?
C4 C3 C11 C12 74.1(6) . . . . ?
C4 C3 C11 C13 -47.9(7) . . . . ?
C4 C5 C6 C7 0.4(8) . . . . ?
C5 C6 C7 C2 0.3(7) . . . . ?
C5 C6 C7 C8 175.0(5) . . . . ?
C6 C7 C8 C9 27.1(6) . . . . ?
C6 C7 C8 C10 -96.3(5) . . . . ?
C7 C2 C3 C4 2.9(7) . . . . ?
C7 C2 C3 C11 -177.6(5) . . . . ?
C11 C3 C4 C5 178.3(5) . . . . ?
C15 C14 C19 C18 0.0 . . . . ?
C15 C14 C19 C20 -177.0(4) . . . . ?
C14 N2 C1 N1 -179.0(4) . . . . ?
C14 C15 C16 C17 0.0 . . . . ?
C14 C15 C23 C24 -108.2(5) . . . . ?
C14 C15 C23 C25 130.4(4) . . . . ?
C14 C19 C18 C17 0.0 . . . . ?
C14 C19 C20 C21 -157.6(4) . . . . ?
C14 C19 C20 C22 78.5(5) . . . . ?
C19 C18 C17 C16 0.0 . . . . ?
C18 C19 C20 C21 25.4(6) . . . . ?
C18 C19 C20 C22 -98.5(5) . . . . ?
C18 C17 C16 C15 0.0 . . . . ?
C16 C15 C14 N2 -179.3(4) . . . . ?
C16 C15 C14 C19 0.0 . . . . ?
C16 C15 C23 C24 73.3(5) . . . . ?
C16 C15 C23 C25 -48.0(6) . . . . ?
C20 C19 C18 C17 177.1(4) . . . . ?
C23 C15 C14 N2 2.3(5) . . . . ?
C23 C15 C14 C19 -178.4(4) . . . . ?
C23 C15 C16 C17 178.5(4) . . . . ?
C26 N3 C27 C28 61.2(5) . . . . ?
C26 N3 C27 C32 -117.5(4) . . . . ?
C26 N4 C39 C40 56.1(6) . . . . ?
C26 N4 C39 C44 -118.6(5) . . . . ?
C28 C29 C30 C31 0.2(8) . . . . ?
C29 C28 C27 N3 -177.4(4) . . . . ?
C29 C28 C27 C32 1.3(7) . . . . ?
C29 C28 C36 C38 74.0(6) . . . . ?
C29 C28 C36 C37 -48.4(6) . . . . ?
C29 C30 C31 C32 0.8(8) . . . . ?
C30 C31 C32 C27 -0.7(7) . . . . ?
C30 C31 C32 C33 176.6(5) . . . . ?
C31 C32 C27 N3 178.4(4) . . . . ?
C31 C32 C27 C28 -0.3(7) . . . . ?
C31 C32 C33 C34 27.0(7) . . . . ?
C31 C32 C33 C35 -95.6(5) . . . . ?
C27 N3 C26 N4 -178.8(4) . . . . ?
C27 C28 C29 C30 -1.2(7) . . . . ?
C27 C28 C36 C38 -105.7(5) . . . . ?
C27 C28 C36 C37 132.0(5) . . . . ?
C27 C32 C33 C34 -155.8(5) . . . . ?
C27 C32 C33 C35 81.7(5) . . . . ?
C36 C28 C29 C30 179.1(5) . . . . ?
C36 C28 C27 N3 2.2(7) . . . . ?
C36 C28 C27 C32 -179.1(4) . . . . ?
C33 C32 C27 N3 1.1(6) . . . . ?
C33 C32 C27 C28 -177.6(4) . . . . ?
C39 N4 C26 N3 -179.1(4) . . . . ?
C39 C40 C41 C42 -1.2(9) . . . . ?
C39 C40 C48 C49 -108.6(6) . . . . ?
C39 C40 C48 C50 129.6(6) . . . . ?
C39 C44 C45 C47 78.5(6) . . . . ?
C39 C44 C45 C46 -157.7(5) . . . . ?
C40 C39 C44 C43 -0.5(7) . . . . ?
C40 C39 C44 C45 -177.5(5) . . . . ?
C40 C41 C42 C43 0.3(10) . . . . ?
C41 C40 C48 C49 72.7(7) . . . . ?
C41 C40 C48 C50 -49.1(7) . . . . ?
C41 C42 C43 C44 0.5(10) . . . . ?
C42 C43 C44 C39 -0.4(8) . . . . ?
C42 C43 C44 C45 176.7(5) . . . . ?
C43 C44 C45 C47 -98.4(6) . . . . ?
C43 C44 C45 C46 25.3(7) . . . . ?
C44 C39 C40 C41 1.3(8) . . . . ?
C44 C39 C40 C48 -177.5(5) . . . . ?
C48 C40 C41 C42 177.6(6) . . . . ?
C51 N5 C52 C57 59.7(6) . . . . ?
C51 N5 C52 C53 -115.6(4) . . . . ?
C51 N6 C64 C65 57.3(7) . . . . ?
C51 N6 C64 C69 -121.3(5) . . . . ?
C64 N6 C51 N5 -178.6(5) . . . . ?
C64 C65 C66 C67 -0.2(9) . . . . ?
C64 C65 C73 C75 -110.4(6) . . . . ?
C64 C65 C73 C74 127.9(6) . . . . ?
C64 C69 C70 C71 77.5(6) . . . . ?
C64 C69 C70 C72 -159.9(5) . . . . ?
C65 C64 C69 C68 -1.6(8) . . . . ?
C65 C64 C69 C70 -178.4(5) . . . . ?
C65 C66 C67 C68 -1.2(10) . . . . ?
C66 C65 C73 C75 68.8(7) . . . . ?
C66 C65 C73 C74 -52.9(7) . . . . ?
C66 C67 C68 C69 1.2(10) . . . . ?
C67 C68 C69 C64 0.2(9) . . . . ?
C67 C68 C69 C70 176.9(5) . . . . ?
C68 C69 C70 C71 -99.3(6) . . . . ?
C68 C69 C70 C72 23.3(7) . . . . ?
C69 C64 C65 C66 1.6(8) . . . . ?
C69 C64 C65 C73 -179.3(5) . . . . ?
C73 C65 C66 C67 -179.4(6) . . . . ?
C57 C56 C55 C54 0.0 . . . . ?
C56 C57 C52 N5 -175.3(5) . . . . ?
C56 C57 C52 C53 0.0 . . . . ?
C56 C57 C58 C59 78.8(6) . . . . ?
C56 C57 C58 C60 -44.3(8) . . . . ?
C56 C55 C54 C53 0.0 . . . . ?
C55 C54 C53 C52 0.0 . . . . ?
C55 C54 C53 C61 177.0(5) . . . . ?
C54 C53 C52 N5 175.4(5) . . . . ?
C54 C53 C52 C57 0.0 . . . . ?
C54 C53 C61 C63 33.4(6) . . . . ?
C54 C53 C61 C62 -89.2(5) . . . . ?
C52 N5 C51 N6 -179.0(4) . . . . ?
C52 C57 C56 C55 0.0 . . . . ?
C52 C57 C58 C59 -104.1(6) . . . . ?
C52 C57 C58 C60 132.7(6) . . . . ?
C52 C53 C61 C63 -149.7(4) . . . . ?
C52 C53 C61 C62 87.7(5) . . . . ?
C58 C57 C56 C55 177.2(6) . . . . ?
C58 C57 C52 N5 7.8(7) . . . . ?
C58 C57 C52 C53 -176.9(6) . . . . ?
C61 C53 C52 N5 -1.5(5) . . . . ?
C61 C53 C52 C57 -176.9(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
